REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wmd_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDVARGIVKA DVAQSSYGLY GQGQIVAVAD TGLDTGRNDS SMHEAFRGKI DATA SEQUENCE TALYALGRTN NANDTNGHGT HVAGSVLGNG STNKGMAPQA NLVFQSIMDS DATA SEQUENCE GGGLGGLPSN LQTLFSQAYS AGARIHTNSW GAAVNGAYTT DSRNVDDYVR DATA SEQUENCE KNDMTILFAA GNEGPNGGTI SAPGTAKNAI TVGATENLRP SFGSYADNIN DATA SEQUENCE HVAQFSSRGP TKDGRIKPDV MAPGTFILSA RSSLAPDSSF WANHDSKYAY DATA SEQUENCE MGGTSMATPI VAGNVAQLRE HFVKNRGITP KPSLLKAALI AGAADIGLGY DATA SEQUENCE PNGNQGWGRV TLDKSLNVAY VNESSSLSTS QKATYSFTAT AGKPLKISLV DATA SEQUENCE WSDAPASTTA SVTLVNDLDL VITAPNGTQY VGNDFTSPYN DNWDGRNNVE DATA SEQUENCE NVFINAPQSG TYTIEVQAYN VPVGPQTFSL AIVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.475 175.510 -0.059 0.000 1.280 1 N CA 0.000 53.003 53.050 -0.078 0.000 0.885 1 N CB 0.000 38.429 38.487 -0.097 0.000 1.341 2 D N 0.242 120.599 120.400 -0.073 0.000 2.178 2 D HA -0.017 4.623 4.640 0.000 0.000 0.201 2 D C 1.871 178.163 176.300 -0.012 0.000 0.980 2 D CA 1.080 55.051 54.000 -0.048 0.000 0.842 2 D CB -0.034 40.733 40.800 -0.055 0.000 0.948 2 D HN 0.296 nan 8.370 nan 0.000 0.472 3 V N 1.065 120.986 119.914 0.012 0.000 2.535 3 V HA -0.077 4.043 4.120 0.000 0.000 0.246 3 V C 2.498 178.606 176.094 0.024 0.000 1.045 3 V CA 1.309 63.628 62.300 0.032 0.000 1.058 3 V CB -0.641 31.224 31.823 0.069 0.000 0.689 3 V HN 0.141 nan 8.190 nan 0.000 0.461 4 A N 0.627 123.461 122.820 0.023 0.000 1.940 4 A HA -0.298 4.022 4.320 0.000 0.000 0.219 4 A C 2.389 179.972 177.584 -0.003 0.000 1.176 4 A CA 2.274 54.320 52.037 0.015 0.000 0.631 4 A CB -0.640 18.368 19.000 0.014 0.000 0.814 4 A HN 0.511 nan 8.150 nan 0.000 0.446 5 R N -0.574 119.918 120.500 -0.014 0.000 2.103 5 R HA -0.149 4.191 4.340 0.000 0.000 0.242 5 R C 2.180 178.466 176.300 -0.023 0.000 1.142 5 R CA 1.892 57.977 56.100 -0.025 0.000 0.960 5 R CB -0.709 29.574 30.300 -0.029 0.000 0.858 5 R HN 0.448 nan 8.270 nan 0.000 0.439 6 G N 0.605 109.397 108.800 -0.013 0.000 2.403 6 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 6 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 6 G C 1.485 176.379 174.900 -0.010 0.000 1.154 6 G CA 0.566 45.659 45.100 -0.011 0.000 0.784 6 G HN 0.273 nan 8.290 nan 0.000 0.538 7 I N 1.113 121.681 120.570 -0.003 0.000 2.226 7 I HA -0.143 4.027 4.170 0.000 0.000 0.245 7 I C 2.632 178.743 176.117 -0.010 0.000 1.100 7 I CA 1.175 62.474 61.300 -0.002 0.000 1.374 7 I CB -0.067 37.938 38.000 0.010 0.000 1.057 7 I HN 0.171 nan 8.210 nan 0.000 0.413 8 V N -2.898 117.008 119.914 -0.015 0.000 3.623 8 V HA 0.157 4.277 4.120 0.000 0.000 0.271 8 V C 0.884 176.953 176.094 -0.042 0.000 1.248 8 V CA -0.145 62.141 62.300 -0.023 0.000 1.156 8 V CB -0.508 31.302 31.823 -0.021 0.000 0.870 8 V HN 0.414 nan 8.190 nan 0.000 0.453 9 K N -0.661 119.714 120.400 -0.041 0.000 3.339 9 K HA -0.227 4.093 4.320 0.000 0.000 0.299 9 K C 1.102 177.656 176.600 -0.078 0.000 1.270 9 K CA 1.006 57.261 56.287 -0.053 0.000 0.875 9 K CB -2.286 30.179 32.500 -0.058 0.000 1.298 9 K HN 0.886 nan 8.250 nan 0.000 0.485 10 A N 1.332 124.107 122.820 -0.075 0.000 2.015 10 A HA -0.188 4.132 4.320 0.000 0.000 0.219 10 A C 1.973 179.494 177.584 -0.105 0.000 1.163 10 A CA 1.862 53.840 52.037 -0.099 0.000 0.646 10 A CB -0.208 18.744 19.000 -0.080 0.000 0.806 10 A HN 0.539 nan 8.150 nan 0.000 0.448 11 D N 0.324 120.682 120.400 -0.069 0.000 2.097 11 D HA -0.138 4.502 4.640 0.000 0.000 0.195 11 D C 1.728 177.996 176.300 -0.053 0.000 0.989 11 D CA 1.702 55.669 54.000 -0.056 0.000 0.827 11 D CB -1.079 39.705 40.800 -0.027 0.000 0.966 11 D HN 0.230 nan 8.370 nan 0.000 0.456 12 V N 1.366 121.259 119.914 -0.036 0.000 2.358 12 V HA -0.160 3.960 4.120 0.000 0.000 0.246 12 V C 2.882 179.003 176.094 0.046 0.000 1.047 12 V CA 1.728 64.037 62.300 0.014 0.000 1.035 12 V CB -0.977 30.863 31.823 0.028 0.000 0.658 12 V HN 0.398 nan 8.190 nan 0.000 0.452 13 A N -0.780 121.995 122.820 -0.075 0.000 1.902 13 A HA -0.290 4.031 4.320 0.000 0.000 0.217 13 A C 2.196 179.685 177.584 -0.157 0.000 1.181 13 A CA 2.054 54.000 52.037 -0.152 0.000 0.623 13 A CB -0.417 18.431 19.000 -0.253 0.000 0.818 13 A HN 0.626 nan 8.150 nan 0.000 0.443 14 Q N -0.195 119.437 119.800 -0.281 0.000 1.994 14 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 14 Q C 2.591 178.435 176.000 -0.260 0.000 0.976 14 Q CA 1.992 57.438 55.803 -0.595 0.000 0.828 14 Q CB -0.226 28.113 28.738 -0.665 0.000 0.894 14 Q HN 0.831 nan 8.270 nan 0.000 0.432 15 S N -0.324 115.327 115.700 -0.082 0.000 2.395 15 S HA -0.007 4.463 4.470 0.000 0.000 0.225 15 S C 2.041 176.639 174.600 -0.003 0.000 1.027 15 S CA 1.127 59.334 58.200 0.010 0.000 0.965 15 S CB -0.045 63.165 63.200 0.016 0.000 0.812 15 S HN 0.072 nan 8.310 nan 0.000 0.482 16 S N 0.107 115.802 115.700 -0.009 0.000 2.470 16 S HA 0.276 4.746 4.470 0.000 0.000 0.222 16 S C 0.844 175.288 174.600 -0.260 0.000 1.024 16 S CA 0.139 58.268 58.200 -0.119 0.000 0.931 16 S CB -0.245 62.869 63.200 -0.144 0.000 0.791 16 S HN 0.647 nan 8.310 nan 0.000 0.513 17 Y N 0.609 120.848 120.300 -0.102 0.000 2.444 17 Y HA 0.382 4.932 4.550 0.000 0.000 0.249 17 Y C 1.753 177.622 175.900 -0.052 0.000 1.134 17 Y CA -0.139 57.904 58.100 -0.095 0.000 1.261 17 Y CB 0.083 38.422 38.460 -0.201 0.000 1.143 17 Y HN 0.278 nan 8.280 nan 0.000 0.523 18 G N 0.938 109.777 108.800 0.064 0.000 2.143 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 18 G C -0.177 174.766 174.900 0.072 0.000 0.991 18 G CA 0.008 45.182 45.100 0.123 0.000 0.689 18 G HN 0.260 nan 8.290 nan 0.000 0.522 19 L N 0.275 121.412 121.223 -0.143 0.000 2.282 19 L HA 0.494 4.834 4.340 0.000 0.000 0.287 19 L C 0.791 177.464 176.870 -0.329 0.000 1.075 19 L CA -0.854 53.911 54.840 -0.125 0.000 0.839 19 L CB 0.364 42.355 42.059 -0.114 0.000 1.219 19 L HN 0.163 nan 8.230 nan 0.000 0.434 20 Y N 0.783 121.094 120.300 0.019 0.000 2.481 20 Y HA 0.289 4.839 4.550 -0.000 0.000 0.247 20 Y C 1.690 177.596 175.900 0.010 0.000 1.151 20 Y CA 0.069 58.173 58.100 0.008 0.000 1.238 20 Y CB 0.931 39.394 38.460 0.005 0.000 1.179 20 Y HN 0.753 nan 8.280 nan 0.000 0.524 21 G N 0.041 108.914 108.800 0.122 0.000 2.157 21 G HA2 -0.273 3.687 3.960 0.000 0.000 0.239 21 G HA3 -0.273 3.687 3.960 0.000 0.000 0.239 21 G C 0.208 175.159 174.900 0.084 0.000 0.982 21 G CA -0.095 45.055 45.100 0.083 0.000 0.650 21 G HN 0.248 nan 8.290 nan 0.000 0.527 22 Q N 0.473 120.335 119.800 0.103 0.000 2.315 22 Q HA 0.391 4.731 4.340 0.000 0.000 0.289 22 Q C 1.545 177.579 176.000 0.056 0.000 1.044 22 Q CA 1.905 57.752 55.803 0.073 0.000 0.920 22 Q CB 0.397 29.178 28.738 0.071 0.000 1.214 22 Q HN 1.678 nan 8.270 nan 0.000 0.392 23 G N 3.241 112.065 108.800 0.041 0.000 2.225 23 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 23 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 23 G C -0.013 174.902 174.900 0.025 0.000 0.988 23 G CA 0.206 45.324 45.100 0.030 0.000 0.625 23 G HN 0.577 nan 8.290 nan 0.000 0.527 24 Q N -0.100 119.719 119.800 0.031 0.000 2.214 24 Q HA 0.733 5.073 4.340 0.000 0.000 0.251 24 Q C 0.102 176.113 176.000 0.018 0.000 0.936 24 Q CA -0.284 55.532 55.803 0.023 0.000 0.894 24 Q CB 1.861 30.617 28.738 0.031 0.000 1.252 24 Q HN 0.504 nan 8.270 nan 0.000 0.448 25 I N 1.436 122.010 120.570 0.007 0.000 2.447 25 I HA 0.315 4.485 4.170 0.000 0.000 0.287 25 I C -0.623 175.496 176.117 0.003 0.000 1.023 25 I CA -0.905 60.398 61.300 0.005 0.000 1.083 25 I CB 1.946 39.943 38.000 -0.006 0.000 1.245 25 I HN 0.123 nan 8.210 nan 0.000 0.434 26 V N 5.197 125.112 119.914 0.002 0.000 2.435 26 V HA 0.646 4.766 4.120 0.000 0.000 0.290 26 V C 0.422 176.484 176.094 -0.052 0.000 1.030 26 V CA -0.590 61.699 62.300 -0.019 0.000 0.881 26 V CB 1.620 33.432 31.823 -0.018 0.000 0.983 26 V HN 0.809 nan 8.190 nan 0.000 0.445 27 A N 4.571 127.327 122.820 -0.106 0.000 2.290 27 A HA 0.779 5.099 4.320 0.000 0.000 0.310 27 A C -0.603 176.721 177.584 -0.433 0.000 1.202 27 A CA -0.446 51.454 52.037 -0.227 0.000 0.837 27 A CB 1.057 19.952 19.000 -0.175 0.000 1.139 27 A HN 0.679 nan 8.150 nan 0.000 0.509 28 V N 2.045 121.701 119.914 -0.432 0.000 2.409 28 V HA 0.602 4.722 4.120 0.000 0.000 0.291 28 V C 0.392 176.057 176.094 -0.715 0.000 1.020 28 V CA -0.319 61.674 62.300 -0.511 0.000 0.848 28 V CB 1.371 32.971 31.823 -0.373 0.000 0.990 28 V HN 1.116 nan 8.190 nan 0.000 0.430 29 A N 3.977 126.528 122.820 -0.448 0.000 2.253 29 A HA 0.768 5.088 4.320 0.000 0.000 0.316 29 A C -0.393 177.117 177.584 -0.124 0.000 1.327 29 A CA -0.154 51.729 52.037 -0.255 0.000 0.917 29 A CB 0.483 19.582 19.000 0.164 0.000 1.162 29 A HN 0.825 nan 8.150 nan 0.000 0.535 30 D N 0.498 120.721 120.400 -0.294 0.000 2.970 30 D HA 0.204 4.844 4.640 0.000 0.000 0.344 30 D C 1.485 177.886 176.300 0.169 0.000 1.365 30 D CA 0.576 54.597 54.000 0.034 0.000 0.910 30 D CB 0.955 41.840 40.800 0.142 0.000 1.445 30 D HN 0.406 nan 8.370 nan 0.000 0.532 31 T N -1.482 113.229 114.554 0.262 0.000 2.674 31 T HA 0.281 4.631 4.350 0.000 0.000 0.265 31 T C 1.081 175.909 174.700 0.214 0.000 1.039 31 T CA 1.455 63.652 62.100 0.162 0.000 1.150 31 T CB -0.164 68.768 68.868 0.108 0.000 0.864 31 T HN 0.612 nan 8.240 nan 0.000 0.427 32 G N -0.007 108.948 108.800 0.258 0.000 2.349 32 G HA2 0.478 4.438 3.960 0.000 0.000 0.294 32 G HA3 0.478 4.438 3.960 0.000 0.000 0.294 32 G C -2.432 172.146 174.900 -0.538 0.000 1.380 32 G CA -0.776 44.318 45.100 -0.011 0.000 0.811 32 G HN 0.486 nan 8.290 nan 0.000 0.519 33 L N 1.227 122.008 121.223 -0.737 0.000 2.427 33 L HA 0.561 4.901 4.340 0.000 0.000 0.264 33 L C 0.619 177.247 176.870 -0.403 0.000 0.989 33 L CA 0.412 54.734 54.840 -0.862 0.000 0.865 33 L CB 0.699 41.978 42.059 -1.299 0.000 1.209 33 L HN 1.005 nan 8.230 nan 0.000 0.430 34 D N 1.290 121.550 120.400 -0.234 0.000 3.945 34 D HA -0.398 4.242 4.640 0.000 0.000 0.166 34 D C 1.276 177.540 176.300 -0.060 0.000 0.775 34 D CA 2.895 56.853 54.000 -0.068 0.000 0.954 34 D CB -0.403 40.419 40.800 0.036 0.000 0.433 34 D HN 0.694 nan 8.370 nan 0.000 0.385 35 T N -2.532 112.001 114.554 -0.034 0.000 3.085 35 T HA 0.344 4.694 4.350 0.000 0.000 0.263 35 T C 1.795 176.466 174.700 -0.049 0.000 1.127 35 T CA 1.494 63.578 62.100 -0.027 0.000 1.103 35 T CB -0.229 68.633 68.868 -0.009 0.000 0.921 35 T HN 1.523 nan 8.240 nan 0.000 0.510 36 G N 1.561 110.307 108.800 -0.090 0.000 2.143 36 G HA2 -0.245 3.715 3.960 0.000 0.000 0.249 36 G HA3 -0.245 3.715 3.960 0.000 0.000 0.249 36 G C 0.013 174.877 174.900 -0.060 0.000 0.981 36 G CA -0.082 44.964 45.100 -0.091 0.000 0.665 36 G HN 0.723 nan 8.290 nan 0.000 0.528 37 R N -0.322 120.149 120.500 -0.049 0.000 2.513 37 R HA 0.395 4.735 4.340 0.000 0.000 0.301 37 R C -0.592 175.692 176.300 -0.025 0.000 0.968 37 R CA -0.987 55.097 56.100 -0.028 0.000 0.872 37 R CB 0.941 31.232 30.300 -0.014 0.000 1.177 37 R HN 0.053 nan 8.270 nan 0.000 0.444 38 N N 3.261 121.947 118.700 -0.024 0.000 3.050 38 N HA 0.009 4.749 4.740 0.000 0.000 0.289 38 N C -1.371 174.137 175.510 -0.004 0.000 1.209 38 N CA 0.072 53.112 53.050 -0.017 0.000 1.154 38 N CB -0.086 38.385 38.487 -0.027 0.000 1.444 38 N HN 0.635 nan 8.380 nan 0.000 0.529 39 D N -2.476 117.925 120.400 0.002 0.000 2.921 39 D HA 0.139 4.779 4.640 0.000 0.000 0.329 39 D C 0.593 176.897 176.300 0.007 0.000 1.293 39 D CA -0.510 53.492 54.000 0.004 0.000 0.964 39 D CB -0.236 40.565 40.800 0.001 0.000 1.435 39 D HN -0.035 nan 8.370 nan 0.000 0.548 40 S N -1.035 114.667 115.700 0.003 0.000 2.547 40 S HA -0.108 4.362 4.470 0.000 0.000 0.235 40 S C 1.580 176.179 174.600 -0.002 0.000 0.980 40 S CA 1.120 59.320 58.200 0.000 0.000 0.941 40 S CB -0.932 62.266 63.200 -0.004 0.000 0.763 40 S HN 0.595 nan 8.310 nan 0.000 0.532 41 S N 0.601 116.301 115.700 -0.000 0.000 2.489 41 S HA 0.154 4.624 4.470 0.000 0.000 0.228 41 S C 0.695 175.300 174.600 0.008 0.000 0.995 41 S CA -0.100 58.099 58.200 -0.002 0.000 0.934 41 S CB -0.709 62.489 63.200 -0.003 0.000 0.771 41 S HN 0.540 nan 8.310 nan 0.000 0.522 42 M N 3.784 123.400 119.600 0.025 0.000 2.248 42 M HA 0.166 4.646 4.480 0.000 0.000 0.337 42 M C 0.244 176.606 176.300 0.103 0.000 1.121 42 M CA -0.413 54.928 55.300 0.069 0.000 1.155 42 M CB -0.058 32.589 32.600 0.078 0.000 1.514 42 M HN 0.375 nan 8.290 nan 0.000 0.452 43 H N 3.883 122.985 119.070 0.053 0.000 3.115 43 H HA -0.071 4.485 4.556 0.000 0.000 0.324 43 H C 0.599 175.907 175.328 -0.033 0.000 1.007 43 H CA 1.460 57.519 56.048 0.018 0.000 1.385 43 H CB 0.558 30.374 29.762 0.090 0.000 1.351 43 H HN 0.912 nan 8.280 nan 0.000 0.592 44 E N 3.463 123.567 120.200 -0.160 0.000 2.219 44 E HA -0.180 4.170 4.350 0.000 0.000 0.198 44 E C 1.670 178.264 176.600 -0.009 0.000 0.998 44 E CA 1.159 57.521 56.400 -0.064 0.000 0.818 44 E CB -0.093 29.537 29.700 -0.118 0.000 0.741 44 E HN 0.580 nan 8.360 nan 0.000 0.477 45 A N 0.197 123.055 122.820 0.065 0.000 2.119 45 A HA 0.039 4.359 4.320 0.000 0.000 0.217 45 A C 1.296 178.410 177.584 -0.784 0.000 1.153 45 A CA 0.732 52.486 52.037 -0.473 0.000 0.692 45 A CB -0.372 18.067 19.000 -0.935 0.000 0.799 45 A HN 0.382 nan 8.150 nan 0.000 0.458 46 F N -1.769 118.228 119.950 0.077 0.000 2.831 46 F HA 0.332 4.859 4.527 0.000 0.000 0.334 46 F C 0.810 176.617 175.800 0.011 0.000 1.071 46 F CA -0.728 57.282 58.000 0.017 0.000 1.172 46 F CB 0.208 39.190 39.000 -0.031 0.000 1.054 46 F HN -0.098 nan 8.300 nan 0.000 0.572 47 R N 1.322 121.910 120.500 0.146 0.000 2.486 47 R HA 0.286 4.626 4.340 0.000 0.000 0.303 47 R C 1.286 177.617 176.300 0.053 0.000 0.958 47 R CA 1.456 57.607 56.100 0.084 0.000 1.077 47 R CB -0.159 30.167 30.300 0.044 0.000 0.921 47 R HN 0.519 nan 8.270 nan 0.000 0.406 48 G N 3.554 112.381 108.800 0.045 0.000 2.176 48 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 48 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 48 G C 0.359 175.280 174.900 0.034 0.000 0.979 48 G CA 0.264 45.381 45.100 0.028 0.000 0.641 48 G HN 0.566 nan 8.290 nan 0.000 0.530 49 K N -0.025 120.409 120.400 0.057 0.000 2.564 49 K HA 0.435 4.755 4.320 0.000 0.000 0.205 49 K C 0.387 177.027 176.600 0.065 0.000 1.053 49 K CA -0.178 56.145 56.287 0.060 0.000 1.072 49 K CB 0.699 33.243 32.500 0.074 0.000 0.822 49 K HN 0.464 nan 8.250 nan 0.000 0.497 50 I N 1.417 122.015 120.570 0.046 0.000 2.297 50 I HA 0.063 4.233 4.170 0.000 0.000 0.291 50 I C 1.286 177.394 176.117 -0.014 0.000 1.033 50 I CA -0.115 61.195 61.300 0.016 0.000 1.253 50 I CB 1.544 39.541 38.000 -0.004 0.000 1.396 50 I HN -0.035 nan 8.210 nan 0.000 0.476 51 T N 4.750 119.291 114.554 -0.022 0.000 2.777 51 T HA 0.030 4.380 4.350 0.000 0.000 0.266 51 T C 0.623 175.270 174.700 -0.088 0.000 1.040 51 T CA 1.145 63.224 62.100 -0.036 0.000 1.141 51 T CB 0.084 68.938 68.868 -0.023 0.000 0.868 51 T HN 0.721 nan 8.240 nan 0.000 0.444 52 A N 0.190 122.908 122.820 -0.171 0.000 2.577 52 A HA 0.656 4.976 4.320 0.000 0.000 0.297 52 A C -2.115 175.197 177.584 -0.453 0.000 1.060 52 A CA -0.775 51.028 52.037 -0.389 0.000 0.697 52 A CB 1.274 19.897 19.000 -0.627 0.000 1.281 52 A HN 0.196 nan 8.150 nan 0.000 0.402 53 L N 2.197 123.158 121.223 -0.438 0.000 2.377 53 L HA 0.663 5.003 4.340 0.000 0.000 0.270 53 L C -1.773 175.004 176.870 -0.156 0.000 0.991 53 L CA -0.274 54.434 54.840 -0.220 0.000 0.851 53 L CB 0.424 42.416 42.059 -0.111 0.000 1.218 53 L HN 0.625 nan 8.230 nan 0.000 0.420 54 Y N 3.482 123.838 120.300 0.093 0.000 2.352 54 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 54 Y C 0.469 176.407 175.900 0.063 0.000 0.992 54 Y CA -1.216 56.920 58.100 0.060 0.000 1.100 54 Y CB 2.091 40.578 38.460 0.045 0.000 1.192 54 Y HN 0.707 nan 8.280 nan 0.000 0.458 55 A N 4.036 126.977 122.820 0.203 0.000 2.280 55 A HA 0.469 4.789 4.320 0.000 0.000 0.320 55 A C -0.256 177.367 177.584 0.065 0.000 1.366 55 A CA -0.310 51.794 52.037 0.112 0.000 0.938 55 A CB 0.207 19.249 19.000 0.070 0.000 1.157 55 A HN 0.833 nan 8.150 nan 0.000 0.536 56 L N 2.683 123.933 121.223 0.044 0.000 2.467 56 L HA 0.236 4.576 4.340 0.000 0.000 0.213 56 L C 2.423 179.275 176.870 -0.030 0.000 1.053 56 L CA 1.995 56.830 54.840 -0.008 0.000 0.847 56 L CB -0.645 41.395 42.059 -0.032 0.000 1.075 56 L HN 0.712 nan 8.230 nan 0.000 0.479 57 G N -0.447 108.338 108.800 -0.025 0.000 2.426 57 G HA2 -0.029 3.931 3.960 0.000 0.000 0.214 57 G HA3 -0.029 3.931 3.960 0.000 0.000 0.214 57 G C 0.726 175.609 174.900 -0.029 0.000 1.156 57 G CA -0.045 45.029 45.100 -0.044 0.000 0.802 57 G HN 0.181 nan 8.290 nan 0.000 0.534 58 R N 0.865 121.358 120.500 -0.012 0.000 2.422 58 R HA 0.357 4.697 4.340 0.000 0.000 0.307 58 R C -0.895 175.404 176.300 -0.001 0.000 1.004 58 R CA -0.373 55.721 56.100 -0.010 0.000 0.882 58 R CB 1.482 31.777 30.300 -0.007 0.000 1.164 58 R HN -0.008 nan 8.270 nan 0.000 0.489 59 T N 4.148 118.698 114.554 -0.005 0.000 2.849 59 T HA -0.061 4.289 4.350 0.000 0.000 0.289 59 T C 0.668 175.372 174.700 0.007 0.000 1.010 59 T CA 0.376 62.476 62.100 -0.000 0.000 1.161 59 T CB -0.057 68.807 68.868 -0.006 0.000 0.989 59 T HN 0.689 nan 8.240 nan 0.000 0.523 60 N N 0.949 119.659 118.700 0.017 0.000 2.753 60 N HA -0.178 4.562 4.740 0.000 0.000 0.251 60 N C -0.494 175.025 175.510 0.015 0.000 1.097 60 N CA 0.989 54.051 53.050 0.019 0.000 0.786 60 N CB -1.163 37.331 38.487 0.012 0.000 1.137 60 N HN 0.716 nan 8.380 nan 0.000 0.566 61 N N -0.128 118.581 118.700 0.015 0.000 2.581 61 N HA 0.553 5.293 4.740 0.000 0.000 0.279 61 N C -0.490 175.027 175.510 0.012 0.000 1.124 61 N CA 0.083 53.138 53.050 0.008 0.000 0.833 61 N CB 1.108 39.596 38.487 0.001 0.000 1.338 61 N HN 0.146 nan 8.380 nan 0.000 0.533 62 A N 2.681 125.505 122.820 0.007 0.000 2.545 62 A HA 0.153 4.473 4.320 0.000 0.000 0.277 62 A C 0.608 178.158 177.584 -0.055 0.000 1.301 62 A CA -0.486 51.554 52.037 0.005 0.000 0.935 62 A CB -0.752 18.261 19.000 0.021 0.000 1.093 62 A HN 0.731 nan 8.150 nan 0.000 0.519 63 N N -0.164 118.508 118.700 -0.046 0.000 2.317 63 N HA 0.210 4.950 4.740 0.000 0.000 0.245 63 N C -0.935 174.537 175.510 -0.064 0.000 1.294 63 N CA -0.206 52.804 53.050 -0.066 0.000 0.924 63 N CB 0.421 38.886 38.487 -0.036 0.000 1.186 63 N HN -0.024 nan 8.380 nan 0.000 0.495 64 D N -1.294 119.068 120.400 -0.063 0.000 2.432 64 D HA 0.207 4.847 4.640 0.000 0.000 0.265 64 D C 0.163 176.463 176.300 0.000 0.000 1.160 64 D CA -0.524 53.453 54.000 -0.037 0.000 0.911 64 D CB 0.028 40.787 40.800 -0.068 0.000 1.052 64 D HN 0.620 nan 8.370 nan 0.000 0.508 65 T N -0.301 114.253 114.554 0.002 0.000 3.118 65 T HA -0.066 4.284 4.350 0.000 0.000 0.260 65 T C 1.345 176.049 174.700 0.007 0.000 1.139 65 T CA 0.194 62.301 62.100 0.011 0.000 1.085 65 T CB 0.215 69.085 68.868 0.004 0.000 0.934 65 T HN 0.232 nan 8.240 nan 0.000 0.518 66 N N 1.387 120.085 118.700 -0.002 0.000 2.333 66 N HA 0.112 4.852 4.740 0.000 0.000 0.183 66 N C 1.818 177.288 175.510 -0.065 0.000 1.030 66 N CA 1.592 54.623 53.050 -0.031 0.000 0.867 66 N CB 0.189 38.660 38.487 -0.027 0.000 1.027 66 N HN 0.556 nan 8.380 nan 0.000 0.435 67 G N 0.135 108.930 108.800 -0.008 0.000 2.278 67 G HA2 -0.245 3.715 3.960 0.000 0.000 0.210 67 G HA3 -0.245 3.715 3.960 0.000 0.000 0.210 67 G C 0.962 175.885 174.900 0.038 0.000 1.000 67 G CA 0.478 45.587 45.100 0.014 0.000 0.635 67 G HN 0.565 nan 8.290 nan 0.000 0.495 68 H N 1.369 120.385 119.070 -0.090 0.000 2.290 68 H HA -0.083 4.473 4.556 0.000 0.000 0.298 68 H C 2.720 178.088 175.328 0.067 0.000 1.087 68 H CA 2.822 58.839 56.048 -0.051 0.000 1.291 68 H CB -0.625 29.103 29.762 -0.058 0.000 1.369 68 H HN 0.439 nan 8.280 nan 0.000 0.492 69 G N -0.645 108.301 108.800 0.244 0.000 2.422 69 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 69 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 69 G C 1.785 176.776 174.900 0.150 0.000 1.146 69 G CA 1.223 46.500 45.100 0.295 0.000 0.769 69 G HN 0.431 nan 8.290 nan 0.000 0.547 70 T N -0.360 114.205 114.554 0.018 0.000 2.777 70 T HA -0.093 4.257 4.350 0.000 0.000 0.266 70 T C 2.023 176.774 174.700 0.085 0.000 1.040 70 T CA 1.159 63.211 62.100 -0.079 0.000 1.141 70 T CB -0.341 68.498 68.868 -0.049 0.000 0.868 70 T HN 0.383 nan 8.240 nan 0.000 0.444 71 H N 0.781 119.868 119.070 0.027 0.000 2.326 71 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 71 H C 2.276 177.602 175.328 -0.004 0.000 1.081 71 H CA 1.307 57.372 56.048 0.029 0.000 1.334 71 H CB -0.336 29.437 29.762 0.019 0.000 1.385 71 H HN 0.139 nan 8.280 nan 0.000 0.504 72 V N 1.440 121.412 119.914 0.097 0.000 2.252 72 V HA -0.315 3.805 4.120 0.000 0.000 0.249 72 V C 3.065 179.195 176.094 0.059 0.000 1.056 72 V CA 1.944 64.261 62.300 0.028 0.000 1.022 72 V CB -1.293 30.508 31.823 -0.037 0.000 0.641 72 V HN 0.584 nan 8.190 nan 0.000 0.445 73 A N 0.313 123.198 122.820 0.108 0.000 1.940 73 A HA -0.130 4.190 4.320 0.000 0.000 0.219 73 A C 2.405 180.176 177.584 0.312 0.000 1.176 73 A CA 1.998 54.121 52.037 0.144 0.000 0.631 73 A CB -1.254 17.733 19.000 -0.021 0.000 0.814 73 A HN 0.579 nan 8.150 nan 0.000 0.446 74 G N -0.921 108.083 108.800 0.340 0.000 2.442 74 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 74 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 74 G C 1.782 176.696 174.900 0.024 0.000 1.141 74 G CA 1.314 46.533 45.100 0.199 0.000 0.763 74 G HN 0.501 nan 8.290 nan 0.000 0.554 75 S N -0.323 115.364 115.700 -0.023 0.000 2.406 75 S HA -0.026 4.444 4.470 0.000 0.000 0.228 75 S C 2.509 177.107 174.600 -0.004 0.000 1.020 75 S CA 0.816 58.988 58.200 -0.047 0.000 0.965 75 S CB -0.005 63.161 63.200 -0.055 0.000 0.798 75 S HN 0.206 nan 8.310 nan 0.000 0.488 76 V N 1.670 121.601 119.914 0.029 0.000 2.261 76 V HA -0.093 4.027 4.120 0.000 0.000 0.246 76 V C 1.283 177.403 176.094 0.044 0.000 1.047 76 V CA 1.639 63.958 62.300 0.031 0.000 1.015 76 V CB -0.521 31.324 31.823 0.037 0.000 0.642 76 V HN 0.605 nan 8.190 nan 0.000 0.446 77 L N -2.081 119.192 121.223 0.083 0.000 3.695 77 L HA 0.596 4.936 4.340 0.000 0.000 0.349 77 L C 0.637 177.540 176.870 0.054 0.000 1.304 77 L CA -0.044 54.843 54.840 0.079 0.000 1.078 77 L CB -0.859 41.260 42.059 0.099 0.000 1.440 77 L HN 0.006 nan 8.230 nan 0.000 0.620 78 G N 0.790 109.590 108.800 -0.001 0.000 2.353 78 G HA2 0.205 4.165 3.960 0.000 0.000 0.239 78 G HA3 0.205 4.165 3.960 0.000 0.000 0.239 78 G C 0.138 174.957 174.900 -0.135 0.000 1.295 78 G CA 0.261 45.238 45.100 -0.206 0.000 0.884 78 G HN 0.336 nan 8.290 nan 0.000 0.537 79 N N 0.852 119.453 118.700 -0.165 0.000 2.433 79 N HA 0.218 4.958 4.740 0.000 0.000 0.270 79 N C 0.970 176.438 175.510 -0.070 0.000 1.354 79 N CA 0.187 53.187 53.050 -0.085 0.000 0.889 79 N CB 0.252 38.707 38.487 -0.054 0.000 1.285 79 N HN 0.621 nan 8.380 nan 0.000 0.503 80 G N -1.017 107.756 108.800 -0.045 0.000 2.631 80 G HA2 0.080 4.040 3.960 0.000 0.000 0.271 80 G HA3 0.080 4.040 3.960 0.000 0.000 0.271 80 G C 0.704 175.596 174.900 -0.012 0.000 1.302 80 G CA -0.276 44.847 45.100 0.038 0.000 1.002 80 G HN 0.259 nan 8.290 nan 0.000 0.519 81 S N -1.055 114.646 115.700 0.001 0.000 2.481 81 S HA 0.065 4.535 4.470 0.000 0.000 0.231 81 S C 1.157 175.697 174.600 -0.100 0.000 0.996 81 S CA 1.156 59.332 58.200 -0.040 0.000 0.942 81 S CB -0.255 62.934 63.200 -0.018 0.000 0.768 81 S HN 1.023 nan 8.310 nan 0.000 0.520 82 T N -0.789 113.643 114.554 -0.204 0.000 2.883 82 T HA 0.493 4.843 4.350 0.000 0.000 0.296 82 T C -0.573 173.780 174.700 -0.578 0.000 1.117 82 T CA -1.009 60.885 62.100 -0.344 0.000 1.006 82 T CB 1.047 69.705 68.868 -0.350 0.000 1.191 82 T HN -0.012 nan 8.240 nan 0.000 0.508 83 N N 0.393 118.806 118.700 -0.478 0.000 2.740 83 N HA -0.144 4.596 4.740 0.000 0.000 0.248 83 N C -0.495 174.836 175.510 -0.298 0.000 1.062 83 N CA 0.641 53.413 53.050 -0.463 0.000 0.704 83 N CB -1.048 36.980 38.487 -0.764 0.000 0.968 83 N HN 0.719 nan 8.380 nan 0.000 0.547 84 K N 0.400 120.684 120.400 -0.194 0.000 2.380 84 K HA 0.239 4.559 4.320 0.000 0.000 0.267 84 K C 1.434 177.984 176.600 -0.083 0.000 0.990 84 K CA 0.450 56.671 56.287 -0.110 0.000 0.946 84 K CB 0.474 32.938 32.500 -0.060 0.000 0.937 84 K HN 0.273 nan 8.250 nan 0.000 0.491 85 G N 1.100 109.867 108.800 -0.055 0.000 2.653 85 G HA2 0.012 3.972 3.960 0.000 0.000 0.265 85 G HA3 0.012 3.972 3.960 0.000 0.000 0.265 85 G C 0.891 175.784 174.900 -0.011 0.000 1.237 85 G CA -0.576 44.505 45.100 -0.031 0.000 0.946 85 G HN 0.462 nan 8.290 nan 0.000 0.522 86 M N 0.055 119.649 119.600 -0.010 0.000 2.319 86 M HA 0.092 4.572 4.480 0.000 0.000 0.265 86 M C 1.583 177.882 176.300 -0.002 0.000 1.068 86 M CA 0.725 56.015 55.300 -0.016 0.000 1.118 86 M CB -0.671 31.914 32.600 -0.025 0.000 1.395 86 M HN 0.490 nan 8.290 nan 0.000 0.435 87 A N 1.479 124.314 122.820 0.024 0.000 3.204 87 A HA 0.448 4.768 4.320 0.000 0.000 0.327 87 A C -1.777 175.855 177.584 0.080 0.000 0.998 87 A CA -0.957 51.111 52.037 0.051 0.000 0.891 87 A CB -0.002 19.019 19.000 0.036 0.000 1.061 87 A HN 0.105 nan 8.150 nan 0.000 0.478 88 P HA -0.091 nan 4.420 nan 0.000 0.237 88 P C 0.572 177.910 177.300 0.064 0.000 1.178 88 P CA 0.931 64.075 63.100 0.072 0.000 0.766 88 P CB 0.311 32.053 31.700 0.070 0.000 0.876 89 Q N -0.741 119.119 119.800 0.100 0.000 2.247 89 Q HA 0.307 4.647 4.340 0.000 0.000 0.204 89 Q C 0.666 176.703 176.000 0.062 0.000 0.872 89 Q CA -0.439 55.402 55.803 0.063 0.000 0.951 89 Q CB 0.468 29.247 28.738 0.068 0.000 1.099 89 Q HN 0.146 nan 8.270 nan 0.000 0.501 90 A N 0.961 123.822 122.820 0.068 0.000 2.366 90 A HA 0.266 4.586 4.320 0.000 0.000 0.249 90 A C -0.149 177.468 177.584 0.055 0.000 1.084 90 A CA -0.253 51.818 52.037 0.056 0.000 0.794 90 A CB 0.368 19.399 19.000 0.052 0.000 1.034 90 A HN 0.181 nan 8.150 nan 0.000 0.491 91 N N -1.114 117.613 118.700 0.043 0.000 2.472 91 N HA 0.591 5.331 4.740 0.000 0.000 0.289 91 N C -1.079 174.457 175.510 0.044 0.000 1.156 91 N CA -0.385 52.691 53.050 0.045 0.000 0.940 91 N CB 1.319 39.823 38.487 0.028 0.000 1.200 91 N HN 0.523 nan 8.380 nan 0.000 0.511 92 L N 1.648 122.901 121.223 0.050 0.000 2.322 92 L HA 0.586 4.926 4.340 0.000 0.000 0.281 92 L C -1.377 175.496 176.870 0.006 0.000 1.014 92 L CA -0.683 54.184 54.840 0.044 0.000 0.815 92 L CB 1.466 43.577 42.059 0.087 0.000 1.247 92 L HN 0.250 nan 8.230 nan 0.000 0.421 93 V N 5.893 125.798 119.914 -0.015 0.000 2.394 93 V HA 0.398 4.518 4.120 0.000 0.000 0.282 93 V C -0.642 175.430 176.094 -0.037 0.000 1.031 93 V CA -0.313 61.958 62.300 -0.048 0.000 0.881 93 V CB 1.146 32.958 31.823 -0.018 0.000 0.982 93 V HN 0.655 nan 8.190 nan 0.000 0.451 94 F N 4.161 124.007 119.950 -0.172 0.000 2.493 94 F HA 0.524 5.051 4.527 -0.000 0.000 0.329 94 F C 0.140 175.900 175.800 -0.067 0.000 1.126 94 F CA -0.385 57.533 58.000 -0.138 0.000 0.937 94 F CB 1.704 40.590 39.000 -0.189 0.000 1.146 94 F HN 0.438 nan 8.300 nan 0.000 0.442 95 Q N 4.073 123.701 119.800 -0.287 0.000 2.400 95 Q HA 0.226 4.566 4.340 0.000 0.000 0.255 95 Q C -0.569 175.395 176.000 -0.059 0.000 1.008 95 Q CA -0.646 55.146 55.803 -0.017 0.000 0.841 95 Q CB 1.712 30.458 28.738 0.013 0.000 1.220 95 Q HN 0.570 nan 8.270 nan 0.000 0.474 96 S N 3.657 119.493 115.700 0.226 0.000 2.422 96 S HA 0.202 4.672 4.470 0.000 0.000 0.283 96 S C 0.790 175.433 174.600 0.072 0.000 1.163 96 S CA -0.471 57.887 58.200 0.263 0.000 1.054 96 S CB -0.014 63.340 63.200 0.256 0.000 0.967 96 S HN 0.688 nan 8.310 nan 0.000 0.499 97 I N 2.965 123.530 120.570 -0.008 0.000 4.018 97 I HA 0.386 4.556 4.170 0.000 0.000 0.337 97 I C 0.655 176.711 176.117 -0.103 0.000 1.327 97 I CA -0.382 60.855 61.300 -0.104 0.000 1.100 97 I CB 0.018 37.875 38.000 -0.238 0.000 1.025 97 I HN 0.508 nan 8.210 nan 0.000 0.396 98 M N 3.977 123.548 119.600 -0.048 0.000 2.219 98 M HA 0.136 4.616 4.480 0.000 0.000 0.353 98 M C -0.447 175.824 176.300 -0.048 0.000 1.304 98 M CA 0.074 55.341 55.300 -0.055 0.000 1.115 98 M CB 0.465 33.050 32.600 -0.024 0.000 1.664 98 M HN 0.355 nan 8.290 nan 0.000 0.459 99 D N 2.379 122.743 120.400 -0.060 0.000 2.437 99 D HA 0.279 4.919 4.640 0.000 0.000 0.259 99 D C 0.370 176.647 176.300 -0.038 0.000 1.118 99 D CA -0.735 53.235 54.000 -0.049 0.000 1.017 99 D CB 0.811 41.576 40.800 -0.059 0.000 1.120 99 D HN 0.556 nan 8.370 nan 0.000 0.541 100 S N -0.555 115.126 115.700 -0.031 0.000 2.419 100 S HA -0.039 4.431 4.470 0.000 0.000 0.235 100 S C 1.854 176.438 174.600 -0.027 0.000 1.019 100 S CA 1.105 59.290 58.200 -0.025 0.000 0.982 100 S CB -0.547 62.640 63.200 -0.021 0.000 0.789 100 S HN 0.734 nan 8.310 nan 0.000 0.490 101 G N -0.394 108.386 108.800 -0.033 0.000 2.985 101 G HA2 0.396 4.356 3.960 0.000 0.000 0.209 101 G HA3 0.396 4.356 3.960 0.000 0.000 0.209 101 G C 0.952 175.830 174.900 -0.038 0.000 1.165 101 G CA 0.327 45.407 45.100 -0.032 0.000 0.776 101 G HN 0.742 nan 8.290 nan 0.000 0.541 102 G N -1.420 107.354 108.800 -0.043 0.000 2.175 102 G HA2 -0.045 3.915 3.960 0.000 0.000 0.244 102 G HA3 -0.045 3.915 3.960 0.000 0.000 0.244 102 G C 0.784 175.644 174.900 -0.066 0.000 0.982 102 G CA 0.258 45.328 45.100 -0.051 0.000 0.641 102 G HN 1.011 nan 8.290 nan 0.000 0.527 103 G N -0.952 107.807 108.800 -0.068 0.000 2.532 103 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 103 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 103 G C 0.505 175.340 174.900 -0.109 0.000 1.349 103 G CA -0.704 44.347 45.100 -0.082 0.000 1.038 103 G HN 0.623 nan 8.290 nan 0.000 0.518 104 L N 1.234 122.373 121.223 -0.140 0.000 3.108 104 L HA 0.246 4.586 4.340 0.000 0.000 0.251 104 L C 2.056 178.798 176.870 -0.212 0.000 1.315 104 L CA -0.205 54.508 54.840 -0.212 0.000 1.048 104 L CB 0.620 42.494 42.059 -0.309 0.000 1.432 104 L HN 0.733 nan 8.230 nan 0.000 0.543 105 G N -0.109 108.604 108.800 -0.145 0.000 2.559 105 G HA2 -0.154 3.806 3.960 0.000 0.000 0.216 105 G HA3 -0.154 3.806 3.960 0.000 0.000 0.216 105 G C 1.405 176.228 174.900 -0.128 0.000 1.126 105 G CA 0.708 45.735 45.100 -0.123 0.000 0.778 105 G HN 0.548 nan 8.290 nan 0.000 0.543 106 G N 0.227 108.943 108.800 -0.140 0.000 2.598 106 G HA2 0.127 4.087 3.960 0.000 0.000 0.215 106 G HA3 0.127 4.087 3.960 0.000 0.000 0.215 106 G C 0.731 175.531 174.900 -0.167 0.000 1.131 106 G CA -0.409 44.615 45.100 -0.127 0.000 0.785 106 G HN 0.397 nan 8.290 nan 0.000 0.539 107 L N 2.365 123.445 121.223 -0.240 0.000 2.490 107 L HA 0.191 4.531 4.340 0.000 0.000 0.274 107 L C -1.402 175.356 176.870 -0.187 0.000 1.201 107 L CA -1.454 53.222 54.840 -0.272 0.000 0.869 107 L CB 0.575 42.386 42.059 -0.413 0.000 1.123 107 L HN 0.066 nan 8.230 nan 0.000 0.484 108 P HA 0.092 nan 4.420 nan 0.000 0.274 108 P C 0.372 177.603 177.300 -0.116 0.000 1.246 108 P CA -0.536 62.484 63.100 -0.133 0.000 0.795 108 P CB 0.999 32.614 31.700 -0.141 0.000 1.006 109 S N 0.138 115.786 115.700 -0.085 0.000 2.382 109 S HA -0.133 4.337 4.470 0.000 0.000 0.228 109 S C 0.984 175.550 174.600 -0.057 0.000 1.027 109 S CA 0.721 58.883 58.200 -0.063 0.000 0.991 109 S CB -0.743 62.429 63.200 -0.046 0.000 0.823 109 S HN 0.574 nan 8.310 nan 0.000 0.469 110 N N 1.102 119.762 118.700 -0.066 0.000 2.485 110 N HA 0.319 5.059 4.740 0.000 0.000 0.243 110 N C 0.453 175.889 175.510 -0.123 0.000 0.987 110 N CA -0.343 52.671 53.050 -0.060 0.000 0.940 110 N CB 0.838 39.304 38.487 -0.036 0.000 1.122 110 N HN 0.281 nan 8.380 nan 0.000 0.509 111 L N 2.555 123.692 121.223 -0.142 0.000 2.353 111 L HA -0.143 4.197 4.340 0.000 0.000 0.220 111 L C 2.003 178.541 176.870 -0.552 0.000 1.133 111 L CA 0.852 55.480 54.840 -0.355 0.000 0.798 111 L CB -0.081 41.809 42.059 -0.283 0.000 0.922 111 L HN 0.575 nan 8.230 nan 0.000 0.445 112 Q N -0.624 119.060 119.800 -0.195 0.000 2.234 112 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 112 Q C 2.080 177.958 176.000 -0.204 0.000 0.980 112 Q CA 1.815 57.553 55.803 -0.108 0.000 0.869 112 Q CB -0.340 28.496 28.738 0.164 0.000 0.912 112 Q HN 0.502 nan 8.270 nan 0.000 0.436 113 T N 1.587 116.030 114.554 -0.186 0.000 2.788 113 T HA -0.150 4.200 4.350 0.000 0.000 0.268 113 T C 1.772 176.344 174.700 -0.214 0.000 1.044 113 T CA 0.978 62.988 62.100 -0.149 0.000 1.139 113 T CB -0.199 68.596 68.868 -0.122 0.000 0.867 113 T HN 0.154 nan 8.240 nan 0.000 0.454 114 L N 0.459 121.458 121.223 -0.373 0.000 1.994 114 L HA 0.061 4.401 4.340 0.000 0.000 0.208 114 L C 1.998 178.668 176.870 -0.333 0.000 1.071 114 L CA 1.720 56.339 54.840 -0.369 0.000 0.745 114 L CB -0.679 41.069 42.059 -0.518 0.000 0.892 114 L HN 0.291 nan 8.230 nan 0.000 0.431 115 F N -0.525 119.178 119.950 -0.411 0.000 2.186 115 F HA -0.197 4.330 4.527 0.000 0.000 0.299 115 F C 2.648 178.265 175.800 -0.304 0.000 1.090 115 F CA 0.867 58.487 58.000 -0.634 0.000 1.307 115 F CB -0.826 37.395 39.000 -1.298 0.000 1.019 115 F HN 0.247 nan 8.300 nan 0.000 0.489 116 S N -0.102 115.557 115.700 -0.068 0.000 2.383 116 S HA -0.259 4.211 4.470 0.000 0.000 0.227 116 S C 1.886 176.597 174.600 0.185 0.000 1.026 116 S CA 1.061 59.370 58.200 0.182 0.000 0.981 116 S CB -0.748 62.556 63.200 0.175 0.000 0.818 116 S HN 0.507 nan 8.310 nan 0.000 0.472 117 Q N 1.674 121.523 119.800 0.082 0.000 2.061 117 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 117 Q C 2.299 178.421 176.000 0.204 0.000 0.984 117 Q CA 1.580 57.430 55.803 0.079 0.000 0.846 117 Q CB -0.593 28.124 28.738 -0.036 0.000 0.902 117 Q HN 0.676 nan 8.270 nan 0.000 0.421 118 A N -0.134 122.837 122.820 0.253 0.000 1.902 118 A HA -0.223 4.097 4.320 0.000 0.000 0.217 118 A C 1.905 179.661 177.584 0.287 0.000 1.181 118 A CA 1.449 53.673 52.037 0.312 0.000 0.623 118 A CB -1.117 18.148 19.000 0.442 0.000 0.818 118 A HN 0.682 nan 8.150 nan 0.000 0.443 119 Y N 0.405 120.829 120.300 0.206 0.000 2.181 119 Y HA -0.180 4.370 4.550 0.000 0.000 0.288 119 Y C 2.966 178.957 175.900 0.152 0.000 1.146 119 Y CA 1.818 60.036 58.100 0.195 0.000 1.164 119 Y CB -0.227 38.392 38.460 0.266 0.000 0.982 119 Y HN 0.343 nan 8.280 nan 0.000 0.515 120 S N -0.284 115.617 115.700 0.335 0.000 2.419 120 S HA -0.190 4.280 4.470 0.000 0.000 0.235 120 S C 2.001 176.687 174.600 0.143 0.000 1.019 120 S CA 1.037 59.373 58.200 0.227 0.000 0.982 120 S CB -0.593 62.718 63.200 0.185 0.000 0.789 120 S HN 0.557 nan 8.310 nan 0.000 0.490 121 A N -0.507 122.405 122.820 0.154 0.000 2.208 121 A HA 0.488 4.808 4.320 0.000 0.000 0.209 121 A C 1.677 179.287 177.584 0.042 0.000 1.161 121 A CA 1.004 53.117 52.037 0.126 0.000 0.782 121 A CB -0.759 18.355 19.000 0.190 0.000 0.816 121 A HN 1.261 nan 8.150 nan 0.000 0.477 122 G N -2.308 106.480 108.800 -0.021 0.000 2.201 122 G HA2 0.154 4.114 3.960 0.000 0.000 0.212 122 G HA3 0.154 4.114 3.960 0.000 0.000 0.212 122 G C 0.426 175.256 174.900 -0.118 0.000 0.994 122 G CA 0.051 45.093 45.100 -0.097 0.000 0.644 122 G HN 1.492 nan 8.290 nan 0.000 0.508 123 A N 0.320 123.110 122.820 -0.051 0.000 2.477 123 A HA 0.681 5.001 4.320 0.000 0.000 0.246 123 A C 1.258 178.815 177.584 -0.046 0.000 1.078 123 A CA 0.408 52.438 52.037 -0.011 0.000 0.770 123 A CB 0.286 19.332 19.000 0.078 0.000 1.011 123 A HN 0.281 nan 8.150 nan 0.000 0.494 124 R N 1.088 121.580 120.500 -0.015 0.000 2.509 124 R HA 0.336 4.676 4.340 0.000 0.000 0.297 124 R C -0.749 175.594 176.300 0.072 0.000 0.951 124 R CA 0.354 56.468 56.100 0.024 0.000 1.103 124 R CB 0.045 30.336 30.300 -0.016 0.000 1.283 124 R HN 0.730 nan 8.270 nan 0.000 0.534 125 I N 0.373 120.982 120.570 0.064 0.000 2.582 125 I HA 0.287 4.457 4.170 0.000 0.000 0.292 125 I C -0.607 175.552 176.117 0.069 0.000 1.066 125 I CA -0.807 60.524 61.300 0.052 0.000 1.053 125 I CB 2.587 40.595 38.000 0.014 0.000 1.241 125 I HN -0.080 nan 8.210 nan 0.000 0.421 126 H N 3.954 122.996 119.070 -0.047 0.000 2.924 126 H HA 0.411 4.967 4.556 0.000 0.000 0.333 126 H C -1.642 173.594 175.328 -0.153 0.000 0.979 126 H CA -0.156 55.857 56.048 -0.057 0.000 1.326 126 H CB 2.164 31.916 29.762 -0.017 0.000 1.600 126 H HN 0.572 nan 8.280 nan 0.000 0.520 127 T N 4.571 118.953 114.554 -0.287 0.000 2.841 127 T HA 0.399 4.749 4.350 0.000 0.000 0.283 127 T C -0.875 173.638 174.700 -0.311 0.000 1.000 127 T CA -0.740 61.203 62.100 -0.262 0.000 0.977 127 T CB 0.395 69.155 68.868 -0.181 0.000 0.979 127 T HN 0.675 nan 8.240 nan 0.000 0.446 128 N N 3.720 122.128 118.700 -0.487 0.000 2.576 128 N HA 0.188 4.928 4.740 0.000 0.000 0.269 128 N C -0.941 174.273 175.510 -0.493 0.000 1.058 128 N CA -0.474 52.202 53.050 -0.623 0.000 0.860 128 N CB 1.888 39.449 38.487 -1.543 0.000 1.249 128 N HN 0.397 nan 8.380 nan 0.000 0.525 129 S N 2.849 118.504 115.700 -0.075 0.000 3.983 129 S HA 0.226 4.696 4.470 0.000 0.000 0.194 129 S C -0.351 174.432 174.600 0.305 0.000 1.464 129 S CA -0.693 57.572 58.200 0.107 0.000 1.021 129 S CB -0.391 62.919 63.200 0.183 0.000 1.424 129 S HN 0.566 nan 8.310 nan 0.000 0.473 130 W N -0.806 120.596 121.300 0.171 0.000 3.059 130 W HA 0.689 5.349 4.660 0.000 0.000 0.329 130 W C -0.380 176.270 176.519 0.217 0.000 1.246 130 W CA -1.122 56.311 57.345 0.145 0.000 1.190 130 W CB 0.693 30.208 29.460 0.093 0.000 1.423 130 W HN 0.356 nan 8.180 nan 0.000 0.571 131 G N -0.300 108.796 108.800 0.494 0.000 2.316 131 G HA2 0.613 4.573 3.960 0.000 0.000 0.296 131 G HA3 0.613 4.573 3.960 0.000 0.000 0.296 131 G C -2.354 172.675 174.900 0.214 0.000 1.399 131 G CA -0.190 45.087 45.100 0.295 0.000 0.833 131 G HN 1.130 nan 8.290 nan 0.000 0.565 132 A N -0.609 122.287 122.820 0.128 0.000 2.330 132 A HA 0.882 5.202 4.320 0.000 0.000 0.327 132 A C 0.466 178.078 177.584 0.047 0.000 1.155 132 A CA 0.249 52.334 52.037 0.081 0.000 0.803 132 A CB 1.368 20.408 19.000 0.066 0.000 1.208 132 A HN 2.351 nan 8.150 nan 0.000 0.477 133 A N 2.349 125.194 122.820 0.043 0.000 2.915 133 A HA 0.455 4.775 4.320 0.000 0.000 0.292 133 A C 0.617 178.216 177.584 0.025 0.000 1.632 133 A CA 0.208 52.266 52.037 0.035 0.000 1.337 133 A CB -1.014 18.009 19.000 0.038 0.000 1.111 133 A HN 1.830 nan 8.150 nan 0.000 0.569 134 V N -0.980 118.945 119.914 0.018 0.000 3.121 134 V HA 0.230 4.350 4.120 0.000 0.000 0.344 134 V C 0.325 176.429 176.094 0.017 0.000 1.390 134 V CA -0.458 61.851 62.300 0.016 0.000 1.177 134 V CB -1.316 30.514 31.823 0.011 0.000 1.163 134 V HN 0.700 nan 8.190 nan 0.000 0.484 135 N N 2.071 120.782 118.700 0.017 0.000 2.714 135 N HA -0.209 4.531 4.740 0.000 0.000 0.252 135 N C 1.292 176.812 175.510 0.018 0.000 1.014 135 N CA 1.606 54.666 53.050 0.017 0.000 0.735 135 N CB -1.375 37.122 38.487 0.017 0.000 0.924 135 N HN 1.473 nan 8.380 nan 0.000 0.540 136 G N -2.666 106.144 108.800 0.016 0.000 2.176 136 G HA2 -0.149 3.811 3.960 0.000 0.000 0.253 136 G HA3 -0.149 3.811 3.960 0.000 0.000 0.253 136 G C 0.318 175.241 174.900 0.039 0.000 0.979 136 G CA 0.750 45.863 45.100 0.021 0.000 0.641 136 G HN 1.128 nan 8.290 nan 0.000 0.530 137 A N -0.437 122.407 122.820 0.038 0.000 2.386 137 A HA 0.592 4.912 4.320 0.000 0.000 0.248 137 A C -0.197 177.442 177.584 0.091 0.000 1.082 137 A CA 0.023 52.099 52.037 0.065 0.000 0.789 137 A CB 0.433 19.461 19.000 0.048 0.000 1.025 137 A HN 1.299 nan 8.150 nan 0.000 0.490 138 Y N 2.244 122.534 120.300 -0.017 0.000 2.434 138 Y HA 0.424 4.974 4.550 -0.000 0.000 0.341 138 Y C 0.960 176.850 175.900 -0.016 0.000 0.965 138 Y CA 0.221 58.307 58.100 -0.024 0.000 1.205 138 Y CB 0.681 39.132 38.460 -0.015 0.000 1.121 138 Y HN 0.878 nan 8.280 nan 0.000 0.507 139 T N -0.161 114.302 114.554 -0.151 0.000 2.893 139 T HA 0.193 4.543 4.350 0.000 0.000 0.279 139 T C 1.198 175.818 174.700 -0.133 0.000 0.991 139 T CA -0.231 61.819 62.100 -0.083 0.000 0.950 139 T CB 1.227 70.050 68.868 -0.074 0.000 1.223 139 T HN 0.511 nan 8.240 nan 0.000 0.585 140 T N 0.915 115.438 114.554 -0.051 0.000 2.737 140 T HA -0.124 4.226 4.350 0.000 0.000 0.269 140 T C 1.415 176.071 174.700 -0.074 0.000 1.040 140 T CA 1.768 63.847 62.100 -0.036 0.000 1.142 140 T CB -0.636 68.229 68.868 -0.006 0.000 0.861 140 T HN 0.628 nan 8.240 nan 0.000 0.456 141 D N 0.795 121.143 120.400 -0.088 0.000 2.117 141 D HA -0.023 4.617 4.640 0.000 0.000 0.198 141 D C 2.489 178.679 176.300 -0.183 0.000 0.982 141 D CA 0.894 54.851 54.000 -0.072 0.000 0.828 141 D CB -0.404 40.380 40.800 -0.027 0.000 0.967 141 D HN 0.268 nan 8.370 nan 0.000 0.464 142 S N 0.247 115.719 115.700 -0.380 0.000 2.359 142 S HA -0.181 4.289 4.470 0.000 0.000 0.224 142 S C 1.895 176.143 174.600 -0.587 0.000 1.035 142 S CA 0.856 58.672 58.200 -0.640 0.000 1.018 142 S CB -0.057 62.471 63.200 -1.119 0.000 0.876 142 S HN 0.245 nan 8.310 nan 0.000 0.448 143 R N 1.338 121.538 120.500 -0.500 0.000 2.081 143 R HA -0.073 4.267 4.340 0.000 0.000 0.235 143 R C 1.835 178.158 176.300 0.037 0.000 1.131 143 R CA 1.416 57.479 56.100 -0.062 0.000 0.960 143 R CB -0.280 30.084 30.300 0.107 0.000 0.856 143 R HN 0.330 nan 8.270 nan 0.000 0.436 144 N N 0.062 118.779 118.700 0.028 0.000 2.188 144 N HA -0.116 4.624 4.740 0.000 0.000 0.184 144 N C 1.848 177.490 175.510 0.220 0.000 1.018 144 N CA 1.062 54.186 53.050 0.123 0.000 0.858 144 N CB -0.157 38.391 38.487 0.102 0.000 0.989 144 N HN 0.044 nan 8.380 nan 0.000 0.426 145 V N 1.956 121.983 119.914 0.187 0.000 2.252 145 V HA -0.240 3.880 4.120 0.000 0.000 0.249 145 V C 1.765 177.926 176.094 0.111 0.000 1.056 145 V CA 1.798 64.206 62.300 0.179 0.000 1.022 145 V CB -0.492 31.363 31.823 0.053 0.000 0.641 145 V HN 0.179 nan 8.190 nan 0.000 0.445 146 D N -0.431 120.018 120.400 0.082 0.000 2.097 146 D HA -0.169 4.471 4.640 0.000 0.000 0.195 146 D C 1.968 178.335 176.300 0.113 0.000 0.989 146 D CA 1.580 55.643 54.000 0.105 0.000 0.827 146 D CB -0.407 40.499 40.800 0.176 0.000 0.966 146 D HN 0.485 nan 8.370 nan 0.000 0.456 147 D N -0.915 119.564 120.400 0.131 0.000 2.123 147 D HA -0.206 4.434 4.640 0.000 0.000 0.196 147 D C 1.977 178.333 176.300 0.094 0.000 0.992 147 D CA 0.854 54.920 54.000 0.110 0.000 0.833 147 D CB -0.228 40.644 40.800 0.119 0.000 0.954 147 D HN 0.204 nan 8.370 nan 0.000 0.455 148 Y N 0.310 120.640 120.300 0.050 0.000 2.145 148 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 148 Y C 2.275 178.157 175.900 -0.029 0.000 1.145 148 Y CA 1.529 59.648 58.100 0.031 0.000 1.148 148 Y CB -0.371 38.156 38.460 0.111 0.000 0.981 148 Y HN -0.104 nan 8.280 nan 0.000 0.507 149 V N 0.453 120.410 119.914 0.072 0.000 2.407 149 V HA -0.283 3.837 4.120 0.000 0.000 0.248 149 V C 2.403 178.463 176.094 -0.058 0.000 1.055 149 V CA 2.168 64.463 62.300 -0.010 0.000 1.049 149 V CB -0.661 31.170 31.823 0.014 0.000 0.662 149 V HN 0.314 nan 8.190 nan 0.000 0.455 150 R N 0.034 120.518 120.500 -0.028 0.000 2.148 150 R HA -0.111 4.229 4.340 0.000 0.000 0.227 150 R C 2.029 178.285 176.300 -0.073 0.000 1.103 150 R CA 1.227 57.316 56.100 -0.018 0.000 0.983 150 R CB 0.029 30.344 30.300 0.025 0.000 0.874 150 R HN 0.464 nan 8.270 nan 0.000 0.451 151 K N -0.832 119.475 120.400 -0.155 0.000 2.354 151 K HA 0.148 4.468 4.320 0.000 0.000 0.194 151 K C -0.252 176.167 176.600 -0.301 0.000 1.038 151 K CA 0.116 56.282 56.287 -0.202 0.000 1.052 151 K CB 0.567 32.935 32.500 -0.220 0.000 0.861 151 K HN 0.115 nan 8.250 nan 0.000 0.535 152 N N 1.473 119.941 118.700 -0.385 0.000 2.329 152 N HA 0.034 4.774 4.740 0.000 0.000 0.282 152 N C -1.822 173.581 175.510 -0.179 0.000 1.198 152 N CA -0.536 52.250 53.050 -0.439 0.000 0.790 152 N CB 1.963 39.890 38.487 -0.934 0.000 1.579 152 N HN 0.039 nan 8.380 nan 0.000 0.475 153 D N 1.100 121.497 120.400 -0.006 0.000 2.522 153 D HA 0.184 4.824 4.640 0.000 0.000 0.218 153 D C -0.485 175.952 176.300 0.228 0.000 1.149 153 D CA -0.115 53.941 54.000 0.095 0.000 0.981 153 D CB 0.208 41.056 40.800 0.080 0.000 1.041 153 D HN 0.375 nan 8.370 nan 0.000 0.518 154 M N 1.603 121.304 119.600 0.169 0.000 2.197 154 M HA 0.297 4.777 4.480 0.000 0.000 0.301 154 M C -1.308 175.045 176.300 0.088 0.000 0.987 154 M CA -0.347 55.083 55.300 0.215 0.000 0.921 154 M CB 2.039 34.870 32.600 0.384 0.000 1.569 154 M HN -0.069 nan 8.290 nan 0.000 0.431 155 T N 6.321 120.910 114.554 0.058 0.000 2.749 155 T HA 0.500 4.850 4.350 0.000 0.000 0.295 155 T C -0.242 174.451 174.700 -0.012 0.000 0.936 155 T CA -0.108 61.999 62.100 0.012 0.000 1.060 155 T CB -0.053 68.818 68.868 0.004 0.000 0.904 155 T HN 0.515 nan 8.240 nan 0.000 0.500 156 I N 4.493 125.029 120.570 -0.057 0.000 2.378 156 I HA 0.418 4.588 4.170 0.000 0.000 0.291 156 I C -0.793 175.280 176.117 -0.074 0.000 0.992 156 I CA -0.958 60.270 61.300 -0.119 0.000 1.154 156 I CB 1.524 39.351 38.000 -0.288 0.000 1.315 156 I HN 0.307 nan 8.210 nan 0.000 0.448 157 L N 6.402 127.533 121.223 -0.153 0.000 2.346 157 L HA 0.581 4.921 4.340 0.000 0.000 0.274 157 L C -0.894 175.755 176.870 -0.368 0.000 1.007 157 L CA -0.174 54.583 54.840 -0.138 0.000 0.818 157 L CB 1.476 43.468 42.059 -0.112 0.000 1.284 157 L HN 0.314 nan 8.230 nan 0.000 0.424 158 F N 0.757 120.632 119.950 -0.124 0.000 2.565 158 F HA 0.730 5.257 4.527 -0.000 0.000 0.313 158 F C 0.342 176.068 175.800 -0.123 0.000 1.091 158 F CA -0.833 57.053 58.000 -0.191 0.000 0.915 158 F CB 1.870 40.728 39.000 -0.236 0.000 1.208 158 F HN 0.519 nan 8.300 nan 0.000 0.453 159 A N 1.466 124.320 122.820 0.057 0.000 2.445 159 A HA 0.496 4.816 4.320 0.000 0.000 0.242 159 A C 1.033 178.670 177.584 0.087 0.000 1.075 159 A CA 0.342 52.420 52.037 0.070 0.000 0.777 159 A CB 0.212 19.258 19.000 0.076 0.000 1.013 159 A HN 1.069 nan 8.150 nan 0.000 0.493 160 A N 1.701 124.567 122.820 0.076 0.000 2.015 160 A HA 0.450 4.770 4.320 0.000 0.000 0.219 160 A C 1.492 179.117 177.584 0.068 0.000 1.163 160 A CA 1.652 53.725 52.037 0.060 0.000 0.646 160 A CB -0.937 18.093 19.000 0.050 0.000 0.806 160 A HN 2.859 nan 8.150 nan 0.000 0.448 161 G N -1.554 107.307 108.800 0.101 0.000 2.555 161 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 161 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 161 G C -0.696 174.302 174.900 0.163 0.000 1.275 161 G CA -0.211 44.957 45.100 0.113 0.000 0.871 161 G HN 0.250 nan 8.290 nan 0.000 0.603 162 N N 0.551 119.353 118.700 0.169 0.000 2.467 162 N HA 0.201 4.941 4.740 0.000 0.000 0.278 162 N C 0.276 175.912 175.510 0.209 0.000 1.306 162 N CA -0.155 53.049 53.050 0.258 0.000 0.905 162 N CB 1.035 39.628 38.487 0.176 0.000 1.236 162 N HN 0.550 nan 8.380 nan 0.000 0.509 163 E N -0.007 120.282 120.200 0.148 0.000 2.496 163 E HA 0.164 4.514 4.350 0.000 0.000 0.200 163 E C 1.048 177.704 176.600 0.094 0.000 1.016 163 E CA -0.292 56.173 56.400 0.108 0.000 0.962 163 E CB 0.467 30.209 29.700 0.072 0.000 1.071 163 E HN 0.271 nan 8.360 nan 0.000 0.457 164 G N 2.559 111.424 108.800 0.109 0.000 2.651 164 G HA2 0.143 4.103 3.960 0.000 0.000 0.260 164 G HA3 0.143 4.103 3.960 0.000 0.000 0.260 164 G C -1.557 173.384 174.900 0.067 0.000 1.216 164 G CA -0.752 44.383 45.100 0.059 0.000 0.913 164 G HN -0.052 nan 8.290 nan 0.000 0.535 165 P HA 0.051 nan 4.420 nan 0.000 0.262 165 P C 0.131 177.424 177.300 -0.011 0.000 1.304 165 P CA -0.362 62.731 63.100 -0.011 0.000 0.859 165 P CB 0.199 31.878 31.700 -0.035 0.000 1.310 166 N N 0.966 119.668 118.700 0.005 0.000 2.479 166 N HA 0.207 4.947 4.740 0.000 0.000 0.257 166 N C 0.545 176.052 175.510 -0.005 0.000 1.232 166 N CA 0.297 53.347 53.050 -0.001 0.000 0.920 166 N CB 0.235 38.727 38.487 0.008 0.000 1.105 166 N HN -0.071 nan 8.380 nan 0.000 0.444 167 G N 0.431 109.224 108.800 -0.011 0.000 2.544 167 G HA2 0.396 4.356 3.960 0.000 0.000 0.242 167 G HA3 0.396 4.356 3.960 0.000 0.000 0.242 167 G C 0.655 175.552 174.900 -0.006 0.000 1.247 167 G CA -0.090 45.001 45.100 -0.015 0.000 0.840 167 G HN 1.167 nan 8.290 nan 0.000 0.578 168 G N -0.010 108.786 108.800 -0.008 0.000 2.225 168 G HA2 -0.115 3.845 3.960 0.000 0.000 0.264 168 G HA3 -0.115 3.845 3.960 0.000 0.000 0.264 168 G C 0.717 175.621 174.900 0.007 0.000 1.060 168 G CA 1.149 46.248 45.100 -0.001 0.000 0.833 168 G HN 1.778 nan 8.290 nan 0.000 0.498 169 T N -1.909 112.650 114.554 0.008 0.000 3.182 169 T HA 0.545 4.895 4.350 0.000 0.000 0.277 169 T C 0.867 175.580 174.700 0.021 0.000 1.013 169 T CA -0.535 61.577 62.100 0.019 0.000 0.900 169 T CB 0.598 69.483 68.868 0.027 0.000 1.098 169 T HN 0.314 nan 8.240 nan 0.000 0.543 170 I N 2.884 123.461 120.570 0.012 0.000 2.618 170 I HA 0.180 4.350 4.170 0.000 0.000 0.284 170 I C 0.803 176.923 176.117 0.005 0.000 1.146 170 I CA -0.088 61.218 61.300 0.009 0.000 1.425 170 I CB 0.237 38.236 38.000 -0.001 0.000 1.383 170 I HN 0.218 nan 8.210 nan 0.000 0.562 171 S N 4.564 120.267 115.700 0.006 0.000 2.585 171 S HA 0.487 4.957 4.470 0.000 0.000 0.273 171 S C 0.334 174.896 174.600 -0.064 0.000 1.339 171 S CA -0.688 57.509 58.200 -0.005 0.000 1.028 171 S CB 1.267 64.481 63.200 0.024 0.000 0.906 171 S HN 0.760 nan 8.310 nan 0.000 0.528 172 A N 2.698 125.469 122.820 -0.081 0.000 2.306 172 A HA 0.610 4.930 4.320 0.000 0.000 0.314 172 A C -2.221 175.211 177.584 -0.252 0.000 1.164 172 A CA -1.695 50.233 52.037 -0.181 0.000 0.822 172 A CB 0.306 19.226 19.000 -0.133 0.000 1.130 172 A HN 0.522 nan 8.150 nan 0.000 0.496 173 P HA 0.101 nan 4.420 nan 0.000 0.255 173 P C 1.307 178.079 177.300 -0.881 0.000 1.301 173 P CA 0.691 63.264 63.100 -0.878 0.000 0.817 173 P CB 0.238 31.107 31.700 -1.385 0.000 1.259 174 G N 0.611 109.091 108.800 -0.534 0.000 2.501 174 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 174 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 174 G C 1.320 176.140 174.900 -0.133 0.000 1.114 174 G CA 1.364 46.344 45.100 -0.200 0.000 0.757 174 G HN 0.369 nan 8.290 nan 0.000 0.559 175 T N -1.495 112.965 114.554 -0.158 0.000 3.118 175 T HA 0.497 4.847 4.350 0.000 0.000 0.260 175 T C 1.309 175.991 174.700 -0.029 0.000 1.139 175 T CA 0.394 62.460 62.100 -0.057 0.000 1.085 175 T CB 0.016 68.872 68.868 -0.021 0.000 0.934 175 T HN 0.407 nan 8.240 nan 0.000 0.518 176 A N 1.632 124.356 122.820 -0.160 0.000 2.540 176 A HA 0.260 4.580 4.320 0.000 0.000 0.239 176 A C 1.348 178.961 177.584 0.049 0.000 1.061 176 A CA -0.256 51.726 52.037 -0.091 0.000 0.758 176 A CB 0.226 19.119 19.000 -0.177 0.000 0.991 176 A HN 0.480 nan 8.150 nan 0.000 0.502 177 K N 1.252 121.744 120.400 0.152 0.000 2.148 177 K HA -0.098 4.222 4.320 0.000 0.000 0.204 177 K C 0.583 177.182 176.600 -0.000 0.000 1.050 177 K CA 1.557 57.879 56.287 0.058 0.000 0.942 177 K CB 0.019 32.542 32.500 0.039 0.000 0.724 177 K HN 0.681 nan 8.250 nan 0.000 0.446 178 N N -0.032 118.681 118.700 0.022 0.000 2.236 178 N HA 0.091 4.831 4.740 0.000 0.000 0.196 178 N C -0.178 175.338 175.510 0.010 0.000 1.114 178 N CA 0.063 53.116 53.050 0.003 0.000 0.859 178 N CB 0.573 39.074 38.487 0.022 0.000 0.982 178 N HN 0.089 nan 8.380 nan 0.000 0.493 179 A N 0.517 123.353 122.820 0.026 0.000 2.287 179 A HA 0.498 4.818 4.320 0.000 0.000 0.273 179 A C 0.164 177.777 177.584 0.049 0.000 1.091 179 A CA -0.370 51.702 52.037 0.058 0.000 0.817 179 A CB 0.272 19.369 19.000 0.161 0.000 1.069 179 A HN 0.155 nan 8.150 nan 0.000 0.492 180 I N 1.488 122.087 120.570 0.049 0.000 2.301 180 I HA 0.188 4.358 4.170 0.000 0.000 0.292 180 I C -0.074 176.081 176.117 0.064 0.000 1.046 180 I CA 0.133 61.462 61.300 0.048 0.000 1.282 180 I CB 0.960 38.978 38.000 0.030 0.000 1.409 180 I HN 0.489 nan 8.210 nan 0.000 0.484 181 T N 6.130 120.725 114.554 0.069 0.000 2.799 181 T HA 0.446 4.796 4.350 0.000 0.000 0.286 181 T C -0.072 174.660 174.700 0.053 0.000 0.973 181 T CA -0.430 61.713 62.100 0.070 0.000 1.035 181 T CB 1.675 70.575 68.868 0.052 0.000 0.932 181 T HN 0.184 nan 8.240 nan 0.000 0.469 182 V N 2.870 122.813 119.914 0.049 0.000 2.448 182 V HA 0.735 4.855 4.120 0.000 0.000 0.295 182 V C 0.724 176.845 176.094 0.044 0.000 1.025 182 V CA -0.755 61.569 62.300 0.041 0.000 0.859 182 V CB 1.729 33.570 31.823 0.030 0.000 0.988 182 V HN 1.020 nan 8.190 nan 0.000 0.431 183 G N 2.604 111.424 108.800 0.034 0.000 2.521 183 G HA2 0.713 4.673 3.960 0.000 0.000 0.323 183 G HA3 0.713 4.673 3.960 0.000 0.000 0.323 183 G C -0.582 174.338 174.900 0.035 0.000 1.211 183 G CA -0.409 44.710 45.100 0.032 0.000 0.979 183 G HN 1.070 nan 8.290 nan 0.000 0.490 184 A N 0.422 123.258 122.820 0.027 0.000 2.271 184 A HA 0.719 5.039 4.320 0.000 0.000 0.317 184 A C 0.660 178.224 177.584 -0.032 0.000 1.245 184 A CA -0.244 51.810 52.037 0.028 0.000 0.857 184 A CB 0.423 19.485 19.000 0.105 0.000 1.175 184 A HN 1.083 nan 8.150 nan 0.000 0.512 185 T N 0.551 115.109 114.554 0.007 0.000 2.849 185 T HA 0.514 4.864 4.350 0.000 0.000 0.276 185 T C 0.010 174.743 174.700 0.054 0.000 0.971 185 T CA -0.703 61.405 62.100 0.013 0.000 0.949 185 T CB 0.515 69.397 68.868 0.023 0.000 1.093 185 T HN 0.624 nan 8.240 nan 0.000 0.545 186 E N 1.046 121.294 120.200 0.079 0.000 2.301 186 E HA 0.243 4.593 4.350 0.000 0.000 0.275 186 E C -0.133 176.542 176.600 0.126 0.000 1.030 186 E CA -0.713 55.770 56.400 0.139 0.000 0.852 186 E CB 0.672 30.459 29.700 0.145 0.000 1.060 186 E HN 0.452 nan 8.360 nan 0.000 0.401 187 N N 1.547 120.351 118.700 0.173 0.000 2.399 187 N HA 0.052 4.792 4.740 0.000 0.000 0.250 187 N C -1.107 174.489 175.510 0.145 0.000 1.272 187 N CA -0.276 52.865 53.050 0.152 0.000 0.928 187 N CB 0.517 39.118 38.487 0.191 0.000 1.158 187 N HN 0.227 nan 8.380 nan 0.000 0.463 188 L N 2.735 124.024 121.223 0.110 0.000 2.353 188 L HA 0.378 4.718 4.340 0.000 0.000 0.269 188 L C -0.334 176.606 176.870 0.118 0.000 1.085 188 L CA 0.174 55.067 54.840 0.089 0.000 0.938 188 L CB -0.438 41.649 42.059 0.047 0.000 1.312 188 L HN 0.481 nan 8.230 nan 0.000 0.429 189 R N 4.842 125.434 120.500 0.154 0.000 2.653 189 R HA 0.281 4.621 4.340 0.000 0.000 0.269 189 R C -1.946 174.438 176.300 0.139 0.000 1.603 189 R CA -1.141 55.074 56.100 0.191 0.000 1.671 189 R CB 0.740 31.224 30.300 0.307 0.000 1.300 189 R HN 0.334 nan 8.270 nan 0.000 0.668 190 P HA -0.121 nan 4.420 nan 0.000 0.230 190 P C 1.163 178.438 177.300 -0.040 0.000 1.158 190 P CA 1.012 64.127 63.100 0.026 0.000 0.769 190 P CB 0.334 32.040 31.700 0.010 0.000 0.807 191 S N -1.077 114.555 115.700 -0.113 0.000 2.442 191 S HA -0.104 4.366 4.470 0.000 0.000 0.236 191 S C 1.562 175.918 174.600 -0.407 0.000 1.007 191 S CA 0.720 58.761 58.200 -0.265 0.000 0.965 191 S CB -1.627 61.366 63.200 -0.344 0.000 0.773 191 S HN 0.051 nan 8.310 nan 0.000 0.504 192 F N 2.537 122.293 119.950 -0.323 0.000 2.811 192 F HA 0.406 4.933 4.527 0.000 0.000 0.301 192 F C 1.813 177.429 175.800 -0.307 0.000 1.151 192 F CA 0.419 58.081 58.000 -0.562 0.000 1.412 192 F CB -0.172 37.926 39.000 -1.502 0.000 1.113 192 F HN 0.578 nan 8.300 nan 0.000 0.579 193 G N 0.184 108.990 108.800 0.009 0.000 2.472 193 G HA2 -0.253 3.707 3.960 0.000 0.000 0.205 193 G HA3 -0.253 3.707 3.960 0.000 0.000 0.205 193 G C 0.787 175.795 174.900 0.179 0.000 1.270 193 G CA -0.193 44.963 45.100 0.093 0.000 0.974 193 G HN 0.267 nan 8.290 nan 0.000 0.542 194 S N -1.261 114.564 115.700 0.208 0.000 2.507 194 S HA 0.001 4.471 4.470 0.000 0.000 0.235 194 S C 1.745 176.462 174.600 0.195 0.000 0.988 194 S CA 2.008 60.309 58.200 0.169 0.000 0.944 194 S CB -0.217 63.044 63.200 0.101 0.000 0.762 194 S HN 0.675 nan 8.310 nan 0.000 0.526 195 Y N 1.632 122.106 120.300 0.289 0.000 2.544 195 Y HA 0.452 5.002 4.550 0.000 0.000 0.286 195 Y C 1.726 177.872 175.900 0.409 0.000 1.141 195 Y CA 0.309 58.642 58.100 0.388 0.000 1.299 195 Y CB 0.082 38.859 38.460 0.529 0.000 1.030 195 Y HN 0.458 nan 8.280 nan 0.000 0.543 196 A N -0.299 122.781 122.820 0.433 0.000 2.992 196 A HA 0.267 4.587 4.320 0.000 0.000 0.263 196 A C 0.112 177.797 177.584 0.168 0.000 0.928 196 A CA -0.051 52.184 52.037 0.329 0.000 1.061 196 A CB -0.418 18.813 19.000 0.384 0.000 1.173 196 A HN 0.291 nan 8.150 nan 0.000 0.482 197 D N -1.314 119.148 120.400 0.103 0.000 2.500 197 D HA 0.096 4.736 4.640 0.000 0.000 0.217 197 D C -0.132 176.106 176.300 -0.103 0.000 1.159 197 D CA 0.033 54.042 54.000 0.015 0.000 0.828 197 D CB 0.214 41.028 40.800 0.023 0.000 1.039 197 D HN 0.153 nan 8.370 nan 0.000 0.512 198 N N 1.159 119.744 118.700 -0.191 0.000 2.549 198 N HA 0.135 4.875 4.740 0.000 0.000 0.290 198 N C 0.743 176.136 175.510 -0.194 0.000 1.122 198 N CA -0.514 52.320 53.050 -0.361 0.000 0.885 198 N CB 1.556 39.415 38.487 -1.046 0.000 1.455 198 N HN 0.102 nan 8.380 nan 0.000 0.521 199 I N -0.118 120.395 120.570 -0.095 0.000 3.083 199 I HA 0.094 4.264 4.170 0.000 0.000 0.273 199 I C 0.205 176.308 176.117 -0.023 0.000 1.297 199 I CA 0.774 62.056 61.300 -0.030 0.000 1.452 199 I CB 0.020 38.012 38.000 -0.013 0.000 1.078 199 I HN 0.157 nan 8.210 nan 0.000 0.484 200 N N 0.460 119.130 118.700 -0.050 0.000 2.276 200 N HA 0.133 4.873 4.740 0.000 0.000 0.212 200 N C -0.458 175.104 175.510 0.088 0.000 1.127 200 N CA 0.117 53.166 53.050 -0.002 0.000 0.834 200 N CB -0.069 38.410 38.487 -0.014 0.000 1.014 200 N HN 0.604 nan 8.380 nan 0.000 0.491 201 H N -0.121 118.927 119.070 -0.038 0.000 2.489 201 H HA 0.258 4.814 4.556 0.000 0.000 0.322 201 H C -0.068 175.214 175.328 -0.077 0.000 1.091 201 H CA -0.747 55.265 56.048 -0.061 0.000 1.291 201 H CB 1.813 31.536 29.762 -0.065 0.000 1.436 201 H HN -0.219 nan 8.280 nan 0.000 0.480 202 V N 3.100 123.012 119.914 -0.002 0.000 2.572 202 V HA 0.058 4.178 4.120 0.000 0.000 0.291 202 V C 0.739 176.741 176.094 -0.153 0.000 1.039 202 V CA -0.404 61.848 62.300 -0.080 0.000 1.055 202 V CB 0.573 32.332 31.823 -0.107 0.000 0.969 202 V HN 0.866 nan 8.190 nan 0.000 0.482 203 A N 3.813 126.495 122.820 -0.230 0.000 2.531 203 A HA 0.071 4.391 4.320 0.000 0.000 0.236 203 A C 1.327 178.598 177.584 -0.521 0.000 1.062 203 A CA 0.253 52.034 52.037 -0.426 0.000 0.760 203 A CB 0.011 18.550 19.000 -0.768 0.000 0.995 203 A HN 1.002 nan 8.150 nan 0.000 0.501 204 Q N 1.202 120.771 119.800 -0.386 0.000 2.112 204 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 204 Q C 1.276 177.222 176.000 -0.090 0.000 0.987 204 Q CA 2.548 58.238 55.803 -0.187 0.000 0.858 204 Q CB -0.320 28.375 28.738 -0.072 0.000 0.905 204 Q HN 0.998 nan 8.270 nan 0.000 0.420 205 F N -0.837 119.218 119.950 0.175 0.000 2.661 205 F HA 0.277 4.804 4.527 0.000 0.000 0.298 205 F C 0.922 176.783 175.800 0.102 0.000 1.137 205 F CA -0.101 57.986 58.000 0.146 0.000 1.454 205 F CB -0.600 38.513 39.000 0.189 0.000 1.103 205 F HN -0.196 nan 8.300 nan 0.000 0.577 206 S N 1.362 116.919 115.700 -0.238 0.000 2.544 206 S HA 0.108 4.578 4.470 0.000 0.000 0.290 206 S C 0.539 175.160 174.600 0.036 0.000 1.276 206 S CA -0.431 57.752 58.200 -0.028 0.000 1.075 206 S CB -0.044 63.060 63.200 -0.160 0.000 0.849 206 S HN 0.376 nan 8.310 nan 0.000 0.494 207 S N 4.704 120.456 115.700 0.086 0.000 2.568 207 S HA 0.276 4.746 4.470 0.000 0.000 0.282 207 S C 0.062 174.668 174.600 0.010 0.000 1.338 207 S CA -0.351 57.880 58.200 0.051 0.000 1.045 207 S CB 0.189 63.424 63.200 0.058 0.000 0.873 207 S HN 0.614 nan 8.310 nan 0.000 0.516 208 R N 1.253 121.751 120.500 -0.003 0.000 2.670 208 R HA 0.532 4.872 4.340 0.000 0.000 0.289 208 R C 0.600 176.882 176.300 -0.029 0.000 0.965 208 R CA -0.687 55.396 56.100 -0.028 0.000 0.899 208 R CB 0.821 31.099 30.300 -0.036 0.000 1.173 208 R HN 0.727 nan 8.270 nan 0.000 0.456 209 G N 2.310 111.080 108.800 -0.049 0.000 2.570 209 G HA2 0.329 4.289 3.960 0.000 0.000 0.276 209 G HA3 0.329 4.289 3.960 0.000 0.000 0.276 209 G C -2.114 172.761 174.900 -0.042 0.000 1.346 209 G CA -0.740 44.332 45.100 -0.047 0.000 1.034 209 G HN 0.329 nan 8.290 nan 0.000 0.512 210 P HA 0.179 nan 4.420 nan 0.000 0.275 210 P C 0.598 177.892 177.300 -0.010 0.000 1.266 210 P CA -0.151 62.932 63.100 -0.028 0.000 0.793 210 P CB 0.508 32.198 31.700 -0.017 0.000 1.074 211 T N -2.595 111.959 114.554 -0.001 0.000 2.667 211 T HA 0.059 4.409 4.350 0.000 0.000 0.305 211 T C 1.372 176.083 174.700 0.018 0.000 1.022 211 T CA -0.230 61.878 62.100 0.014 0.000 0.995 211 T CB 0.233 69.119 68.868 0.030 0.000 1.026 211 T HN 0.439 nan 8.240 nan 0.000 0.527 212 K N 0.405 120.822 120.400 0.027 0.000 2.103 212 K HA -0.157 4.163 4.320 0.000 0.000 0.207 212 K C 1.310 177.922 176.600 0.020 0.000 1.048 212 K CA 1.782 58.084 56.287 0.025 0.000 0.930 212 K CB -0.324 32.196 32.500 0.034 0.000 0.716 212 K HN 0.813 nan 8.250 nan 0.000 0.444 213 D N -1.410 119.002 120.400 0.019 0.000 2.336 213 D HA 0.074 4.714 4.640 0.000 0.000 0.228 213 D C 0.843 177.153 176.300 0.017 0.000 1.120 213 D CA 0.602 54.609 54.000 0.012 0.000 0.839 213 D CB 0.302 41.100 40.800 -0.003 0.000 0.932 213 D HN 0.392 nan 8.370 nan 0.000 0.509 214 G N 0.574 109.385 108.800 0.018 0.000 2.176 214 G HA2 -0.312 3.648 3.960 0.000 0.000 0.253 214 G HA3 -0.312 3.648 3.960 0.000 0.000 0.253 214 G C 0.296 175.210 174.900 0.024 0.000 0.979 214 G CA -0.201 44.911 45.100 0.020 0.000 0.641 214 G HN 0.454 nan 8.290 nan 0.000 0.530 215 R N -0.104 120.410 120.500 0.023 0.000 2.582 215 R HA 0.434 4.774 4.340 0.000 0.000 0.271 215 R C 0.739 177.043 176.300 0.006 0.000 1.078 215 R CA -0.619 55.499 56.100 0.030 0.000 1.127 215 R CB 0.578 30.895 30.300 0.028 0.000 1.038 215 R HN 0.134 nan 8.270 nan 0.000 0.500 216 I N 3.385 123.961 120.570 0.010 0.000 2.421 216 I HA 0.082 4.252 4.170 0.000 0.000 0.291 216 I C 0.248 176.325 176.117 -0.067 0.000 1.089 216 I CA 0.525 61.768 61.300 -0.094 0.000 1.354 216 I CB -0.102 37.750 38.000 -0.247 0.000 1.413 216 I HN 0.348 nan 8.210 nan 0.000 0.513 217 K N 8.168 128.520 120.400 -0.081 0.000 2.426 217 K HA 0.565 4.885 4.320 0.000 0.000 0.251 217 K C -2.561 173.990 176.600 -0.081 0.000 0.941 217 K CA -1.656 54.598 56.287 -0.055 0.000 0.808 217 K CB 2.919 35.410 32.500 -0.015 0.000 1.265 217 K HN 0.171 nan 8.250 nan 0.000 0.432 218 P HA 0.080 nan 4.420 nan 0.000 0.274 218 P C -0.135 177.139 177.300 -0.042 0.000 1.260 218 P CA -0.018 63.064 63.100 -0.029 0.000 0.793 218 P CB 0.920 32.614 31.700 -0.009 0.000 1.048 219 D N -1.042 119.383 120.400 0.042 0.000 2.162 219 D HA 0.015 4.655 4.640 0.000 0.000 0.205 219 D C 0.826 177.226 176.300 0.167 0.000 0.964 219 D CA 1.455 55.547 54.000 0.153 0.000 0.847 219 D CB 0.227 41.136 40.800 0.181 0.000 0.988 219 D HN 0.295 nan 8.370 nan 0.000 0.480 220 V N -2.753 117.223 119.914 0.102 0.000 3.181 220 V HA 0.596 4.716 4.120 0.000 0.000 0.308 220 V C -0.886 175.241 176.094 0.056 0.000 1.214 220 V CA -1.094 61.267 62.300 0.101 0.000 1.053 220 V CB 2.656 34.540 31.823 0.102 0.000 1.069 220 V HN -0.202 nan 8.190 nan 0.000 0.441 221 M N 1.460 121.091 119.600 0.052 0.000 2.662 221 M HA 0.966 5.446 4.480 0.000 0.000 0.310 221 M C -0.208 176.112 176.300 0.033 0.000 1.204 221 M CA -0.434 54.886 55.300 0.034 0.000 0.891 221 M CB 1.795 34.410 32.600 0.024 0.000 1.732 221 M HN 1.323 nan 8.290 nan 0.000 0.467 222 A N 1.562 124.400 122.820 0.030 0.000 2.609 222 A HA 0.907 5.227 4.320 0.000 0.000 0.291 222 A C -2.894 174.712 177.584 0.037 0.000 1.096 222 A CA -1.452 50.602 52.037 0.028 0.000 0.684 222 A CB 1.335 20.348 19.000 0.022 0.000 1.282 222 A HN 0.498 nan 8.150 nan 0.000 0.412 223 P HA 0.303 nan 4.420 nan 0.000 0.265 223 P C 0.638 177.978 177.300 0.067 0.000 1.193 223 P CA 0.878 64.014 63.100 0.060 0.000 0.765 223 P CB 0.755 32.491 31.700 0.059 0.000 0.823 224 G N 0.766 109.626 108.800 0.099 0.000 4.596 224 G HA2 0.174 4.134 3.960 0.000 0.000 0.276 224 G HA3 0.174 4.134 3.960 0.000 0.000 0.276 224 G C -0.279 174.688 174.900 0.111 0.000 1.013 224 G CA -0.105 45.054 45.100 0.100 0.000 0.778 224 G HN 0.562 nan 8.290 nan 0.000 0.389 225 T N -2.771 111.872 114.554 0.149 0.000 2.885 225 T HA 0.553 4.903 4.350 0.000 0.000 0.285 225 T C 0.303 175.074 174.700 0.119 0.000 1.019 225 T CA -0.837 61.348 62.100 0.141 0.000 1.010 225 T CB 1.335 70.534 68.868 0.551 0.000 1.022 225 T HN 0.528 nan 8.240 nan 0.000 0.466 226 F N 0.575 120.472 119.950 -0.089 0.000 2.907 226 F HA -0.136 4.391 4.527 0.000 0.000 0.244 226 F C 0.192 176.099 175.800 0.178 0.000 1.007 226 F CA -0.111 57.898 58.000 0.015 0.000 0.872 226 F CB -1.206 37.716 39.000 -0.131 0.000 0.767 226 F HN 0.537 nan 8.300 nan 0.000 0.837 227 I N 1.956 122.614 120.570 0.147 0.000 2.337 227 I HA 0.139 4.309 4.170 0.000 0.000 0.291 227 I C 0.163 176.353 176.117 0.123 0.000 1.046 227 I CA -0.555 60.831 61.300 0.143 0.000 1.324 227 I CB 1.010 39.069 38.000 0.098 0.000 1.409 227 I HN 0.044 nan 8.210 nan 0.000 0.494 228 L N 7.361 128.514 121.223 -0.117 0.000 2.278 228 L HA 0.455 4.795 4.340 0.000 0.000 0.287 228 L C 0.068 176.734 176.870 -0.341 0.000 1.072 228 L CA 0.885 55.434 54.840 -0.484 0.000 0.819 228 L CB 0.865 42.442 42.059 -0.804 0.000 1.176 228 L HN 0.687 nan 8.230 nan 0.000 0.435 229 S N 3.466 118.952 115.700 -0.356 0.000 2.776 229 S HA 0.858 5.328 4.470 0.000 0.000 0.292 229 S C -0.852 173.667 174.600 -0.136 0.000 1.187 229 S CA -0.293 57.652 58.200 -0.425 0.000 0.834 229 S CB 1.059 63.652 63.200 -1.012 0.000 1.199 229 S HN 1.017 nan 8.310 nan 0.000 0.514 230 A N 1.569 124.318 122.820 -0.117 0.000 2.546 230 A HA 0.416 4.736 4.320 0.000 0.000 0.243 230 A C 0.245 177.745 177.584 -0.140 0.000 1.063 230 A CA 0.282 52.151 52.037 -0.278 0.000 0.757 230 A CB -0.294 18.439 19.000 -0.445 0.000 0.991 230 A HN 0.667 nan 8.150 nan 0.000 0.503 231 R N 3.020 123.408 120.500 -0.186 0.000 2.295 231 R HA 0.364 4.704 4.340 0.000 0.000 0.324 231 R C 0.054 176.398 176.300 0.074 0.000 0.968 231 R CA -0.118 55.966 56.100 -0.027 0.000 0.837 231 R CB 0.851 30.998 30.300 -0.255 0.000 1.133 231 R HN 0.769 nan 8.270 nan 0.000 0.450 232 S N 2.207 118.018 115.700 0.185 0.000 2.546 232 S HA -0.067 4.403 4.470 0.000 0.000 0.290 232 S C 1.360 176.042 174.600 0.136 0.000 1.290 232 S CA 0.251 58.539 58.200 0.146 0.000 1.069 232 S CB 0.659 63.936 63.200 0.128 0.000 0.846 232 S HN 0.782 nan 8.310 nan 0.000 0.495 233 S N 4.794 120.559 115.700 0.108 0.000 2.537 233 S HA 0.005 4.475 4.470 0.000 0.000 0.240 233 S C 1.152 175.788 174.600 0.060 0.000 0.981 233 S CA 0.608 58.846 58.200 0.063 0.000 0.948 233 S CB -0.442 62.780 63.200 0.036 0.000 0.759 233 S HN 0.759 nan 8.310 nan 0.000 0.531 234 L N 0.523 121.787 121.223 0.070 0.000 2.693 234 L HA 0.481 4.821 4.340 0.000 0.000 0.235 234 L C 0.873 177.794 176.870 0.084 0.000 1.127 234 L CA -0.178 54.698 54.840 0.059 0.000 0.914 234 L CB -0.055 42.025 42.059 0.034 0.000 1.193 234 L HN 0.315 nan 8.230 nan 0.000 0.502 235 A N 1.552 124.458 122.820 0.143 0.000 2.301 235 A HA 0.676 4.996 4.320 0.000 0.000 0.312 235 A C -2.314 175.422 177.584 0.254 0.000 1.182 235 A CA -1.216 50.939 52.037 0.197 0.000 0.826 235 A CB 0.214 19.394 19.000 0.301 0.000 1.134 235 A HN -0.112 nan 8.150 nan 0.000 0.501 236 P HA 0.241 nan 4.420 nan 0.000 0.278 236 P C -0.400 177.083 177.300 0.305 0.000 1.258 236 P CA -0.295 62.916 63.100 0.186 0.000 0.811 236 P CB 0.849 32.609 31.700 0.100 0.000 1.063 237 D N 0.009 120.565 120.400 0.260 0.000 2.221 237 D HA -0.145 4.495 4.640 0.000 0.000 0.204 237 D C 1.859 178.331 176.300 0.286 0.000 0.982 237 D CA 1.741 55.932 54.000 0.318 0.000 0.857 237 D CB -0.487 40.427 40.800 0.189 0.000 0.934 237 D HN 0.425 nan 8.370 nan 0.000 0.475 238 S N -0.830 114.963 115.700 0.154 0.000 2.474 238 S HA -0.051 4.419 4.470 0.000 0.000 0.235 238 S C 1.881 176.488 174.600 0.012 0.000 0.997 238 S CA 0.610 58.857 58.200 0.078 0.000 0.949 238 S CB -0.080 63.141 63.200 0.036 0.000 0.766 238 S HN -0.020 nan 8.310 nan 0.000 0.517 239 S N 0.668 116.320 115.700 -0.080 0.000 2.561 239 S HA 0.351 4.821 4.470 0.000 0.000 0.225 239 S C -0.131 174.117 174.600 -0.587 0.000 0.977 239 S CA 0.106 58.062 58.200 -0.406 0.000 0.926 239 S CB -0.231 62.568 63.200 -0.669 0.000 0.769 239 S HN 0.544 nan 8.310 nan 0.000 0.533 240 F N -1.508 118.497 119.950 0.092 0.000 2.556 240 F HA 0.376 4.903 4.527 0.000 0.000 0.327 240 F C 0.468 176.417 175.800 0.249 0.000 1.059 240 F CA -1.332 56.741 58.000 0.122 0.000 0.953 240 F CB 0.579 39.658 39.000 0.132 0.000 1.227 240 F HN 0.007 nan 8.300 nan 0.000 0.478 241 W N 1.466 122.826 121.300 0.099 0.000 2.436 241 W HA 0.367 5.027 4.660 -0.000 0.000 0.284 241 W C 0.446 177.055 176.519 0.149 0.000 1.225 241 W CA 0.579 57.905 57.345 -0.031 0.000 1.271 241 W CB -0.446 28.784 29.460 -0.383 0.000 1.114 241 W HN 0.443 nan 8.180 nan 0.000 0.559 242 A N -0.466 122.664 122.820 0.516 0.000 2.599 242 A HA 0.463 4.783 4.320 0.000 0.000 0.294 242 A C -0.747 177.135 177.584 0.496 0.000 1.055 242 A CA -0.813 51.507 52.037 0.473 0.000 0.683 242 A CB 0.383 19.669 19.000 0.477 0.000 1.278 242 A HN -0.127 nan 8.150 nan 0.000 0.412 243 N N -0.134 118.793 118.700 0.378 0.000 2.463 243 N HA 0.540 5.280 4.740 0.000 0.000 0.270 243 N C 0.362 176.111 175.510 0.398 0.000 1.205 243 N CA 0.132 53.342 53.050 0.267 0.000 0.974 243 N CB 1.216 39.803 38.487 0.167 0.000 1.197 243 N HN 0.931 nan 8.380 nan 0.000 0.504 244 H N -1.101 118.060 119.070 0.153 0.000 1.985 244 H HA 0.134 4.690 4.556 0.000 0.000 0.159 244 H C -0.951 174.437 175.328 0.099 0.000 1.010 244 H CA 0.224 56.371 56.048 0.167 0.000 1.075 244 H CB 0.523 30.332 29.762 0.078 0.000 0.963 244 H HN 0.715 nan 8.280 nan 0.000 0.330 245 D N -1.204 119.265 120.400 0.114 0.000 2.759 245 D HA 0.104 4.744 4.640 0.000 0.000 0.321 245 D C 0.743 177.063 176.300 0.034 0.000 1.267 245 D CA 0.189 54.202 54.000 0.021 0.000 0.933 245 D CB 0.362 41.160 40.800 -0.004 0.000 1.431 245 D HN 0.236 nan 8.370 nan 0.000 0.504 246 S N -0.967 114.735 115.700 0.003 0.000 2.469 246 S HA -0.108 4.362 4.470 0.000 0.000 0.238 246 S C 1.068 175.624 174.600 -0.075 0.000 0.998 246 S CA 0.841 59.021 58.200 -0.033 0.000 0.957 246 S CB -0.377 62.801 63.200 -0.037 0.000 0.764 246 S HN 0.502 nan 8.310 nan 0.000 0.514 247 K N -0.770 119.581 120.400 -0.080 0.000 2.380 247 K HA 0.300 4.620 4.320 0.000 0.000 0.198 247 K C -0.970 175.284 176.600 -0.577 0.000 1.070 247 K CA 0.076 56.179 56.287 -0.307 0.000 1.040 247 K CB 0.666 32.913 32.500 -0.420 0.000 0.903 247 K HN 0.401 nan 8.250 nan 0.000 0.549 248 Y N -0.220 120.111 120.300 0.050 0.000 2.504 248 Y HA 0.599 5.149 4.550 0.000 0.000 0.344 248 Y C -0.356 175.467 175.900 -0.128 0.000 1.023 248 Y CA -1.138 56.934 58.100 -0.046 0.000 1.020 248 Y CB 2.343 40.739 38.460 -0.106 0.000 1.282 248 Y HN -0.116 nan 8.280 nan 0.000 0.454 249 A N 0.862 123.624 122.820 -0.097 0.000 2.557 249 A HA 0.784 5.104 4.320 0.000 0.000 0.292 249 A C -2.420 175.158 177.584 -0.010 0.000 1.139 249 A CA -0.860 51.077 52.037 -0.165 0.000 0.665 249 A CB 0.917 19.536 19.000 -0.636 0.000 1.285 249 A HN 0.619 nan 8.150 nan 0.000 0.433 250 Y N -0.232 120.185 120.300 0.194 0.000 2.361 250 Y HA 0.726 5.276 4.550 0.000 0.000 0.332 250 Y C 0.420 176.320 175.900 -0.000 0.000 1.101 250 Y CA 0.028 58.225 58.100 0.161 0.000 1.137 250 Y CB 1.926 40.462 38.460 0.128 0.000 1.207 250 Y HN 0.769 nan 8.280 nan 0.000 0.463 251 M N 0.963 120.397 119.600 -0.278 0.000 2.664 251 M HA 0.794 5.274 4.480 0.000 0.000 0.279 251 M C -1.002 174.451 176.300 -1.413 0.000 1.275 251 M CA -0.562 54.184 55.300 -0.924 0.000 0.829 251 M CB 2.734 34.632 32.600 -1.170 0.000 1.727 251 M HN 0.777 nan 8.290 nan 0.000 0.459 252 G N 0.016 107.547 108.800 -2.114 0.000 2.696 252 G HA2 0.813 4.773 3.960 0.000 0.000 0.295 252 G HA3 0.813 4.773 3.960 0.000 0.000 0.295 252 G C -1.261 173.126 174.900 -0.854 0.000 1.398 252 G CA -0.220 43.850 45.100 -1.716 0.000 0.920 252 G HN 1.093 nan 8.290 nan 0.000 0.492 253 G N -0.976 107.613 108.800 -0.351 0.000 2.350 253 G HA2 0.491 4.451 3.960 0.000 0.000 0.304 253 G HA3 0.491 4.451 3.960 0.000 0.000 0.304 253 G C 0.714 175.731 174.900 0.194 0.000 1.421 253 G CA 0.862 45.849 45.100 -0.188 0.000 0.934 253 G HN 1.538 nan 8.290 nan 0.000 0.632 254 T N -1.776 112.966 114.554 0.312 0.000 2.977 254 T HA -0.028 4.322 4.350 0.000 0.000 0.271 254 T C 2.270 177.032 174.700 0.103 0.000 1.105 254 T CA 2.272 64.496 62.100 0.206 0.000 1.116 254 T CB -0.142 68.841 68.868 0.192 0.000 0.878 254 T HN 0.546 nan 8.240 nan 0.000 0.509 255 S N 1.090 116.838 115.700 0.079 0.000 2.442 255 S HA 0.053 4.523 4.470 0.000 0.000 0.236 255 S C 1.722 176.293 174.600 -0.048 0.000 1.007 255 S CA 1.133 59.355 58.200 0.038 0.000 0.965 255 S CB -0.364 62.883 63.200 0.078 0.000 0.773 255 S HN 0.388 nan 8.310 nan 0.000 0.504 256 M N 0.735 120.307 119.600 -0.047 0.000 2.357 256 M HA 0.292 4.772 4.480 0.000 0.000 0.266 256 M C 2.213 178.516 176.300 0.005 0.000 1.095 256 M CA 0.782 56.064 55.300 -0.030 0.000 1.156 256 M CB -0.699 31.862 32.600 -0.066 0.000 1.365 256 M HN 0.266 nan 8.290 nan 0.000 0.447 257 A N -0.576 122.261 122.820 0.029 0.000 1.930 257 A HA -0.130 4.190 4.320 0.000 0.000 0.217 257 A C 2.246 179.840 177.584 0.016 0.000 1.175 257 A CA 2.191 54.249 52.037 0.034 0.000 0.627 257 A CB -1.238 17.796 19.000 0.057 0.000 0.815 257 A HN 0.449 nan 8.150 nan 0.000 0.443 258 T N 0.763 115.323 114.554 0.010 0.000 2.652 258 T HA -0.089 4.261 4.350 0.000 0.000 0.267 258 T C -0.259 174.425 174.700 -0.027 0.000 1.039 258 T CA 1.766 63.859 62.100 -0.012 0.000 1.153 258 T CB -1.100 67.751 68.868 -0.028 0.000 0.863 258 T HN 0.497 nan 8.240 nan 0.000 0.428 259 P HA 0.072 nan 4.420 nan 0.000 0.221 259 P C 1.506 178.796 177.300 -0.018 0.000 1.150 259 P CA 0.848 63.931 63.100 -0.028 0.000 0.800 259 P CB -0.305 31.383 31.700 -0.020 0.000 0.787 260 I N -0.459 120.104 120.570 -0.012 0.000 2.179 260 I HA -0.194 3.976 4.170 0.000 0.000 0.242 260 I C 2.464 178.574 176.117 -0.012 0.000 1.088 260 I CA 1.322 62.616 61.300 -0.011 0.000 1.357 260 I CB -0.997 37.000 38.000 -0.005 0.000 1.051 260 I HN -0.181 nan 8.210 nan 0.000 0.409 261 V N 1.252 121.161 119.914 -0.008 0.000 2.407 261 V HA -0.268 3.852 4.120 0.000 0.000 0.248 261 V C 2.781 178.868 176.094 -0.013 0.000 1.055 261 V CA 1.909 64.205 62.300 -0.007 0.000 1.049 261 V CB -1.073 30.751 31.823 0.002 0.000 0.662 261 V HN 0.493 nan 8.190 nan 0.000 0.455 262 A N 0.694 123.501 122.820 -0.022 0.000 1.902 262 A HA -0.098 4.222 4.320 0.000 0.000 0.217 262 A C 2.421 179.996 177.584 -0.015 0.000 1.181 262 A CA 1.969 53.990 52.037 -0.027 0.000 0.623 262 A CB -1.181 17.790 19.000 -0.048 0.000 0.818 262 A HN 0.527 nan 8.150 nan 0.000 0.443 263 G N -0.230 108.563 108.800 -0.012 0.000 2.408 263 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 263 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 263 G C 1.391 176.283 174.900 -0.012 0.000 1.150 263 G CA 1.041 46.138 45.100 -0.005 0.000 0.776 263 G HN 0.719 nan 8.290 nan 0.000 0.542 264 N N 0.026 118.714 118.700 -0.019 0.000 2.166 264 N HA -0.100 4.640 4.740 0.000 0.000 0.186 264 N C 2.133 177.634 175.510 -0.015 0.000 1.019 264 N CA 0.942 53.974 53.050 -0.029 0.000 0.856 264 N CB -0.080 38.389 38.487 -0.030 0.000 0.993 264 N HN 0.170 nan 8.380 nan 0.000 0.426 265 V N 1.374 121.286 119.914 -0.002 0.000 2.407 265 V HA -0.237 3.883 4.120 0.000 0.000 0.248 265 V C 2.376 178.484 176.094 0.023 0.000 1.055 265 V CA 1.890 64.199 62.300 0.014 0.000 1.049 265 V CB -0.887 30.941 31.823 0.007 0.000 0.662 265 V HN 0.363 nan 8.190 nan 0.000 0.455 266 A N -0.720 122.109 122.820 0.015 0.000 1.902 266 A HA -0.283 4.037 4.320 0.000 0.000 0.217 266 A C 2.190 179.791 177.584 0.029 0.000 1.181 266 A CA 1.913 53.964 52.037 0.024 0.000 0.623 266 A CB -0.459 18.554 19.000 0.021 0.000 0.818 266 A HN 0.623 nan 8.150 nan 0.000 0.443 267 Q N -1.161 118.642 119.800 0.005 0.000 2.050 267 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 267 Q C 2.105 178.108 176.000 0.005 0.000 0.980 267 Q CA 1.506 57.299 55.803 -0.017 0.000 0.840 267 Q CB -0.344 28.349 28.738 -0.075 0.000 0.898 267 Q HN 0.576 nan 8.270 nan 0.000 0.424 268 L N 0.804 122.039 121.223 0.019 0.000 2.056 268 L HA -0.151 4.189 4.340 0.000 0.000 0.207 268 L C 2.345 179.347 176.870 0.220 0.000 1.078 268 L CA 1.726 56.615 54.840 0.080 0.000 0.749 268 L CB -0.331 41.785 42.059 0.094 0.000 0.901 268 L HN 0.026 nan 8.230 nan 0.000 0.433 269 R N -0.541 120.058 120.500 0.166 0.000 2.075 269 R HA -0.194 4.146 4.340 0.000 0.000 0.232 269 R C 2.318 178.706 176.300 0.147 0.000 1.126 269 R CA 1.535 57.736 56.100 0.169 0.000 0.963 269 R CB -0.281 30.065 30.300 0.076 0.000 0.858 269 R HN 0.588 nan 8.270 nan 0.000 0.435 270 E N -0.558 119.705 120.200 0.105 0.000 2.070 270 E HA -0.315 4.035 4.350 0.000 0.000 0.197 270 E C 1.773 178.433 176.600 0.101 0.000 1.004 270 E CA 1.874 58.327 56.400 0.089 0.000 0.805 270 E CB -0.181 29.566 29.700 0.078 0.000 0.744 270 E HN 0.452 nan 8.360 nan 0.000 0.451 271 H N -0.648 118.413 119.070 -0.016 0.000 2.321 271 H HA -0.126 4.430 4.556 0.000 0.000 0.300 271 H C 1.762 177.025 175.328 -0.109 0.000 1.087 271 H CA 2.181 58.172 56.048 -0.095 0.000 1.319 271 H CB -0.519 29.106 29.762 -0.229 0.000 1.379 271 H HN 0.196 nan 8.280 nan 0.000 0.501 272 F N -0.764 119.112 119.950 -0.123 0.000 2.126 272 F HA -0.208 4.319 4.527 0.000 0.000 0.299 272 F C 2.663 178.369 175.800 -0.157 0.000 1.096 272 F CA 1.285 59.164 58.000 -0.202 0.000 1.255 272 F CB -0.372 38.523 39.000 -0.175 0.000 0.997 272 F HN 0.051 nan 8.300 nan 0.000 0.479 273 V N -0.127 119.846 119.914 0.098 0.000 2.307 273 V HA -0.260 3.860 4.120 0.000 0.000 0.245 273 V C 2.122 178.224 176.094 0.013 0.000 1.045 273 V CA 1.866 64.195 62.300 0.047 0.000 1.024 273 V CB -0.457 31.393 31.823 0.045 0.000 0.651 273 V HN 0.259 nan 8.190 nan 0.000 0.449 274 K N -0.181 120.218 120.400 -0.002 0.000 2.137 274 K HA 0.010 4.330 4.320 0.000 0.000 0.202 274 K C 1.565 178.143 176.600 -0.038 0.000 1.052 274 K CA 1.476 57.761 56.287 -0.003 0.000 0.961 274 K CB -0.072 32.444 32.500 0.027 0.000 0.741 274 K HN 0.529 nan 8.250 nan 0.000 0.452 275 N N -0.405 118.216 118.700 -0.131 0.000 2.273 275 N HA 0.086 4.826 4.740 0.000 0.000 0.192 275 N C 0.897 176.284 175.510 -0.205 0.000 1.132 275 N CA -0.044 52.901 53.050 -0.176 0.000 0.887 275 N CB 0.662 38.998 38.487 -0.252 0.000 1.048 275 N HN -0.045 nan 8.380 nan 0.000 0.490 276 R N -0.128 120.246 120.500 -0.209 0.000 2.476 276 R HA 0.258 4.598 4.340 0.000 0.000 0.276 276 R C 0.488 176.814 176.300 0.042 0.000 0.941 276 R CA 0.378 56.429 56.100 -0.082 0.000 1.088 276 R CB 1.101 31.328 30.300 -0.123 0.000 1.216 276 R HN 0.138 nan 8.270 nan 0.000 0.533 277 G N 2.484 111.297 108.800 0.022 0.000 2.148 277 G HA2 -0.277 3.683 3.960 0.000 0.000 0.254 277 G HA3 -0.277 3.683 3.960 0.000 0.000 0.254 277 G C 0.164 175.099 174.900 0.060 0.000 0.981 277 G CA 0.780 45.907 45.100 0.045 0.000 0.670 277 G HN 0.451 nan 8.290 nan 0.000 0.528 278 I N -3.733 116.875 120.570 0.064 0.000 2.969 278 I HA 0.774 4.944 4.170 0.000 0.000 0.307 278 I C -0.249 175.864 176.117 -0.007 0.000 1.149 278 I CA -1.218 60.099 61.300 0.030 0.000 1.008 278 I CB 2.040 40.044 38.000 0.007 0.000 1.232 278 I HN -0.099 nan 8.210 nan 0.000 0.435 279 T N 4.979 119.510 114.554 -0.039 0.000 2.727 279 T HA 0.398 4.748 4.350 0.000 0.000 0.298 279 T C -2.451 172.151 174.700 -0.163 0.000 0.942 279 T CA -0.910 61.151 62.100 -0.065 0.000 0.997 279 T CB 0.428 69.277 68.868 -0.033 0.000 0.917 279 T HN 0.476 nan 8.240 nan 0.000 0.487 280 P HA 0.269 nan 4.420 nan 0.000 0.280 280 P C -0.183 176.948 177.300 -0.281 0.000 1.244 280 P CA -0.713 62.089 63.100 -0.496 0.000 0.784 280 P CB 0.866 32.023 31.700 -0.904 0.000 0.913 281 K N 4.193 124.451 120.400 -0.237 0.000 2.219 281 K HA 0.127 4.447 4.320 0.000 0.000 0.258 281 K C -1.638 174.891 176.600 -0.119 0.000 1.008 281 K CA -1.722 54.484 56.287 -0.134 0.000 0.928 281 K CB -0.504 31.935 32.500 -0.101 0.000 0.983 281 K HN 0.224 nan 8.250 nan 0.000 0.484 282 P HA -0.218 nan 4.420 nan 0.000 0.216 282 P C 1.286 178.560 177.300 -0.043 0.000 1.153 282 P CA 1.766 64.841 63.100 -0.043 0.000 0.858 282 P CB 0.133 31.825 31.700 -0.015 0.000 0.789 283 S N -1.108 114.574 115.700 -0.030 0.000 2.399 283 S HA -0.153 4.317 4.470 0.000 0.000 0.231 283 S C 1.863 176.446 174.600 -0.028 0.000 1.022 283 S CA 1.058 59.257 58.200 -0.003 0.000 0.983 283 S CB -1.512 61.720 63.200 0.053 0.000 0.803 283 S HN 0.015 nan 8.310 nan 0.000 0.480 284 L N 1.465 122.632 121.223 -0.093 0.000 2.044 284 L HA 0.259 4.599 4.340 0.000 0.000 0.205 284 L C 2.256 179.036 176.870 -0.149 0.000 1.075 284 L CA 1.350 56.099 54.840 -0.152 0.000 0.747 284 L CB -0.849 41.013 42.059 -0.328 0.000 0.903 284 L HN 0.320 nan 8.230 nan 0.000 0.435 285 L N -0.237 120.888 121.223 -0.163 0.000 2.042 285 L HA -0.277 4.063 4.340 0.000 0.000 0.210 285 L C 2.669 179.531 176.870 -0.014 0.000 1.076 285 L CA 1.930 56.727 54.840 -0.071 0.000 0.749 285 L CB -0.647 41.376 42.059 -0.059 0.000 0.893 285 L HN 0.346 nan 8.230 nan 0.000 0.432 286 K N 0.214 120.603 120.400 -0.017 0.000 2.026 286 K HA -0.189 4.131 4.320 0.000 0.000 0.208 286 K C 2.168 178.771 176.600 0.005 0.000 1.048 286 K CA 1.381 57.670 56.287 0.003 0.000 0.929 286 K CB -0.141 32.359 32.500 0.000 0.000 0.713 286 K HN 0.252 nan 8.250 nan 0.000 0.439 287 A N 0.986 123.804 122.820 -0.004 0.000 1.908 287 A HA -0.128 4.192 4.320 0.000 0.000 0.218 287 A C 2.321 179.910 177.584 0.009 0.000 1.181 287 A CA 1.978 54.013 52.037 -0.004 0.000 0.627 287 A CB -0.847 18.160 19.000 0.011 0.000 0.818 287 A HN 0.513 nan 8.150 nan 0.000 0.445 288 A N -0.341 122.497 122.820 0.030 0.000 1.898 288 A HA 0.005 4.325 4.320 0.000 0.000 0.216 288 A C 2.165 179.769 177.584 0.034 0.000 1.181 288 A CA 1.385 53.459 52.037 0.061 0.000 0.620 288 A CB -0.573 18.520 19.000 0.156 0.000 0.819 288 A HN 0.466 nan 8.150 nan 0.000 0.442 289 L N -0.612 120.632 121.223 0.034 0.000 2.046 289 L HA -0.200 4.140 4.340 0.000 0.000 0.208 289 L C 2.506 179.396 176.870 0.033 0.000 1.077 289 L CA 1.326 56.183 54.840 0.027 0.000 0.747 289 L CB -0.529 41.551 42.059 0.034 0.000 0.896 289 L HN 0.393 nan 8.230 nan 0.000 0.432 290 I N -0.207 120.388 120.570 0.041 0.000 2.179 290 I HA -0.275 3.895 4.170 0.000 0.000 0.242 290 I C 2.786 178.916 176.117 0.021 0.000 1.088 290 I CA 1.245 62.582 61.300 0.061 0.000 1.357 290 I CB -0.424 37.577 38.000 0.002 0.000 1.051 290 I HN 0.187 nan 8.210 nan 0.000 0.409 291 A N 0.669 123.480 122.820 -0.015 0.000 1.972 291 A HA -0.116 4.204 4.320 0.000 0.000 0.219 291 A C 2.333 179.826 177.584 -0.152 0.000 1.169 291 A CA 1.815 53.806 52.037 -0.077 0.000 0.635 291 A CB -1.280 17.686 19.000 -0.056 0.000 0.810 291 A HN 0.489 nan 8.150 nan 0.000 0.446 292 G N -0.826 107.924 108.800 -0.084 0.000 2.650 292 G HA2 0.344 4.304 3.960 0.000 0.000 0.214 292 G HA3 0.344 4.304 3.960 0.000 0.000 0.214 292 G C 0.729 175.581 174.900 -0.079 0.000 1.136 292 G CA 0.651 45.698 45.100 -0.089 0.000 0.789 292 G HN 0.796 nan 8.290 nan 0.000 0.536 293 A N 0.037 122.827 122.820 -0.051 0.000 2.366 293 A HA 0.704 5.024 4.320 0.000 0.000 0.249 293 A C 0.557 178.141 177.584 -0.001 0.000 1.084 293 A CA 0.324 52.365 52.037 0.007 0.000 0.794 293 A CB 0.494 19.549 19.000 0.092 0.000 1.034 293 A HN 0.868 nan 8.150 nan 0.000 0.491 294 A N 1.223 124.061 122.820 0.030 0.000 2.309 294 A HA 0.503 4.823 4.320 0.000 0.000 0.298 294 A C -0.102 177.534 177.584 0.087 0.000 1.165 294 A CA -0.451 51.604 52.037 0.030 0.000 0.821 294 A CB 0.203 19.206 19.000 0.005 0.000 1.102 294 A HN 0.840 nan 8.150 nan 0.000 0.500 295 D N 2.504 122.957 120.400 0.088 0.000 2.382 295 D HA 0.028 4.668 4.640 0.000 0.000 0.259 295 D C 1.273 177.537 176.300 -0.060 0.000 1.224 295 D CA -0.144 53.845 54.000 -0.018 0.000 0.894 295 D CB 0.358 41.073 40.800 -0.142 0.000 1.127 295 D HN 0.488 nan 8.370 nan 0.000 0.487 296 I N 1.100 121.632 120.570 -0.064 0.000 3.444 296 I HA 0.235 4.405 4.170 0.000 0.000 0.287 296 I C 1.156 177.235 176.117 -0.063 0.000 1.302 296 I CA 0.432 61.705 61.300 -0.045 0.000 1.368 296 I CB -0.083 37.902 38.000 -0.024 0.000 1.048 296 I HN 0.514 nan 8.210 nan 0.000 0.487 297 G N 1.383 110.116 108.800 -0.113 0.000 2.227 297 G HA2 -0.173 3.787 3.960 0.000 0.000 0.168 297 G HA3 -0.173 3.787 3.960 0.000 0.000 0.168 297 G C 0.559 175.383 174.900 -0.126 0.000 1.006 297 G CA 0.106 45.147 45.100 -0.097 0.000 0.684 297 G HN 0.345 nan 8.290 nan 0.000 0.489 298 L N 1.038 122.155 121.223 -0.177 0.000 2.446 298 L HA 0.452 4.792 4.340 0.000 0.000 0.219 298 L C 1.833 178.551 176.870 -0.253 0.000 1.116 298 L CA 0.763 55.495 54.840 -0.181 0.000 0.844 298 L CB -0.500 41.457 42.059 -0.171 0.000 0.970 298 L HN 0.955 nan 8.230 nan 0.000 0.457 299 G N -0.241 108.311 108.800 -0.412 0.000 2.750 299 G HA2 -0.281 3.679 3.960 0.000 0.000 0.228 299 G HA3 -0.281 3.679 3.960 0.000 0.000 0.228 299 G C -0.932 173.555 174.900 -0.688 0.000 1.367 299 G CA -0.456 44.324 45.100 -0.533 0.000 0.871 299 G HN 0.135 nan 8.290 nan 0.000 0.560 300 Y N -0.151 119.949 120.300 -0.333 0.000 2.581 300 Y HA 0.631 5.181 4.550 0.000 0.000 0.345 300 Y C -1.637 173.982 175.900 -0.468 0.000 1.036 300 Y CA -1.529 56.225 58.100 -0.578 0.000 1.042 300 Y CB 2.438 40.185 38.460 -1.187 0.000 1.289 300 Y HN 0.642 nan 8.280 nan 0.000 0.471 301 P HA 0.099 nan 4.420 nan 0.000 0.274 301 P C -1.271 175.947 177.300 -0.137 0.000 1.231 301 P CA -0.128 62.917 63.100 -0.091 0.000 0.790 301 P CB 1.257 32.990 31.700 0.056 0.000 0.951 302 N N 0.377 118.935 118.700 -0.236 0.000 2.537 302 N HA 0.142 4.882 4.740 0.000 0.000 0.281 302 N C 0.782 176.153 175.510 -0.232 0.000 1.097 302 N CA -0.334 52.601 53.050 -0.191 0.000 0.964 302 N CB 1.598 39.978 38.487 -0.179 0.000 1.588 302 N HN 0.476 nan 8.380 nan 0.000 0.511 303 G N 2.039 110.739 108.800 -0.167 0.000 2.598 303 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 303 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 303 G C 1.055 175.880 174.900 -0.124 0.000 1.131 303 G CA 0.308 45.318 45.100 -0.149 0.000 0.785 303 G HN 0.587 nan 8.290 nan 0.000 0.539 304 N N 0.669 119.297 118.700 -0.119 0.000 2.290 304 N HA -0.058 4.682 4.740 0.000 0.000 0.179 304 N C 2.212 177.663 175.510 -0.098 0.000 1.016 304 N CA 1.344 54.335 53.050 -0.099 0.000 0.871 304 N CB -0.084 38.344 38.487 -0.097 0.000 0.987 304 N HN 0.705 nan 8.380 nan 0.000 0.431 305 Q N -0.277 119.456 119.800 -0.113 0.000 2.217 305 Q HA 0.339 4.679 4.340 0.000 0.000 0.217 305 Q C 0.956 176.899 176.000 -0.095 0.000 0.844 305 Q CA 0.327 56.082 55.803 -0.080 0.000 0.957 305 Q CB 0.756 29.457 28.738 -0.062 0.000 1.127 305 Q HN 0.076 nan 8.270 nan 0.000 0.503 306 G N 1.803 110.473 108.800 -0.217 0.000 2.596 306 G HA2 -0.353 3.607 3.960 0.000 0.000 0.295 306 G HA3 -0.353 3.607 3.960 0.000 0.000 0.295 306 G C -0.128 174.500 174.900 -0.453 0.000 1.240 306 G CA 0.273 45.117 45.100 -0.427 0.000 0.985 306 G HN 0.547 nan 8.290 nan 0.000 0.555 307 W N 2.256 123.627 121.300 0.119 0.000 3.290 307 W HA 0.478 5.138 4.660 -0.000 0.000 0.287 307 W C 1.396 178.066 176.519 0.251 0.000 1.288 307 W CA 0.673 58.092 57.345 0.125 0.000 1.725 307 W CB 0.157 29.635 29.460 0.030 0.000 1.103 307 W HN 1.589 nan 8.180 nan 0.000 0.670 308 G N 0.704 109.692 108.800 0.312 0.000 2.373 308 G HA2 -0.142 3.818 3.960 0.000 0.000 0.634 308 G HA3 -0.142 3.818 3.960 0.000 0.000 0.634 308 G C -1.306 173.672 174.900 0.130 0.000 1.267 308 G CA -1.290 43.949 45.100 0.230 0.000 1.008 308 G HN 0.010 nan 8.290 nan 0.000 0.497 309 R N -0.189 120.361 120.500 0.084 0.000 2.254 309 R HA 0.547 4.887 4.340 0.000 0.000 0.318 309 R C 0.597 176.919 176.300 0.038 0.000 1.031 309 R CA -0.586 55.544 56.100 0.049 0.000 0.905 309 R CB 0.971 31.288 30.300 0.028 0.000 1.050 309 R HN 0.571 nan 8.270 nan 0.000 0.456 310 V N 4.163 124.096 119.914 0.031 0.000 2.681 310 V HA -0.055 4.065 4.120 0.000 0.000 0.306 310 V C 0.146 176.236 176.094 -0.007 0.000 1.077 310 V CA 1.051 63.359 62.300 0.014 0.000 1.224 310 V CB 1.082 32.910 31.823 0.008 0.000 0.879 310 V HN 0.823 nan 8.190 nan 0.000 0.494 311 T N 6.594 121.134 114.554 -0.023 0.000 3.068 311 T HA 0.232 4.582 4.350 0.000 0.000 0.364 311 T C 0.529 175.188 174.700 -0.067 0.000 1.161 311 T CA -0.366 61.709 62.100 -0.041 0.000 1.155 311 T CB 1.114 69.958 68.868 -0.040 0.000 1.060 311 T HN 0.492 nan 8.240 nan 0.000 0.513 312 L N 3.231 124.404 121.223 -0.083 0.000 2.093 312 L HA -0.013 4.327 4.340 0.000 0.000 0.208 312 L C 2.188 178.945 176.870 -0.189 0.000 1.085 312 L CA 2.023 56.790 54.840 -0.122 0.000 0.755 312 L CB -0.264 41.718 42.059 -0.128 0.000 0.904 312 L HN 0.603 nan 8.230 nan 0.000 0.435 313 D N -0.970 119.321 120.400 -0.183 0.000 2.178 313 D HA -0.237 4.403 4.640 0.000 0.000 0.201 313 D C 1.763 177.939 176.300 -0.207 0.000 0.980 313 D CA 1.357 55.206 54.000 -0.253 0.000 0.842 313 D CB -0.429 40.289 40.800 -0.137 0.000 0.948 313 D HN 0.393 nan 8.370 nan 0.000 0.472 314 K N 0.285 120.607 120.400 -0.130 0.000 2.155 314 K HA 0.045 4.365 4.320 0.000 0.000 0.203 314 K C 2.230 178.767 176.600 -0.104 0.000 1.052 314 K CA 0.895 57.122 56.287 -0.099 0.000 0.948 314 K CB 0.026 32.478 32.500 -0.080 0.000 0.728 314 K HN 0.035 nan 8.250 nan 0.000 0.448 315 S N 1.644 117.277 115.700 -0.111 0.000 2.423 315 S HA -0.025 4.445 4.470 0.000 0.000 0.231 315 S C 1.872 176.402 174.600 -0.117 0.000 1.014 315 S CA 0.768 58.924 58.200 -0.074 0.000 0.965 315 S CB -0.159 63.013 63.200 -0.046 0.000 0.785 315 S HN 0.202 nan 8.310 nan 0.000 0.495 316 L N 1.450 122.514 121.223 -0.265 0.000 2.131 316 L HA -0.064 4.276 4.340 0.000 0.000 0.210 316 L C 1.334 178.065 176.870 -0.232 0.000 1.092 316 L CA 0.876 55.473 54.840 -0.405 0.000 0.759 316 L CB -0.405 41.115 42.059 -0.898 0.000 0.903 316 L HN 0.293 nan 8.230 nan 0.000 0.435 317 N N -0.063 118.558 118.700 -0.132 0.000 2.238 317 N HA 0.087 4.827 4.740 0.000 0.000 0.222 317 N C 0.058 175.599 175.510 0.052 0.000 1.133 317 N CA 0.030 53.078 53.050 -0.003 0.000 0.854 317 N CB 0.614 39.116 38.487 0.025 0.000 1.041 317 N HN 0.114 nan 8.380 nan 0.000 0.510 318 V N -0.392 119.557 119.914 0.058 0.000 2.872 318 V HA 0.395 4.515 4.120 0.000 0.000 0.307 318 V C 0.843 177.058 176.094 0.203 0.000 1.072 318 V CA -1.329 61.034 62.300 0.106 0.000 1.148 318 V CB 0.124 32.023 31.823 0.127 0.000 0.954 318 V HN 0.159 nan 8.190 nan 0.000 0.490 319 A N 4.895 127.788 122.820 0.122 0.000 2.371 319 A HA 0.720 5.040 4.320 0.000 0.000 0.257 319 A C -0.386 177.267 177.584 0.116 0.000 1.089 319 A CA -0.135 51.971 52.037 0.116 0.000 0.794 319 A CB 0.061 19.138 19.000 0.129 0.000 1.029 319 A HN 1.765 nan 8.150 nan 0.000 0.488 320 Y N -1.218 119.097 120.300 0.024 0.000 2.644 320 Y HA 0.727 5.277 4.550 0.000 0.000 0.338 320 Y C -1.135 174.713 175.900 -0.087 0.000 1.119 320 Y CA -1.591 56.498 58.100 -0.018 0.000 1.060 320 Y CB 1.058 39.555 38.460 0.062 0.000 1.294 320 Y HN 0.405 nan 8.280 nan 0.000 0.472 321 V N 2.166 122.111 119.914 0.051 0.000 2.577 321 V HA 0.345 4.465 4.120 0.000 0.000 0.303 321 V C -1.059 175.071 176.094 0.060 0.000 1.042 321 V CA -0.735 61.538 62.300 -0.045 0.000 0.872 321 V CB 1.589 33.244 31.823 -0.280 0.000 0.998 321 V HN 0.783 nan 8.190 nan 0.000 0.423 322 N N 3.219 121.968 118.700 0.081 0.000 3.114 322 N HA 0.243 4.983 4.740 0.000 0.000 0.289 322 N C 0.275 175.722 175.510 -0.105 0.000 1.519 322 N CA -0.279 52.758 53.050 -0.021 0.000 1.026 322 N CB -0.083 38.404 38.487 0.000 0.000 1.306 322 N HN 0.732 nan 8.380 nan 0.000 0.495 323 E N -0.628 119.450 120.200 -0.203 0.000 2.360 323 E HA -0.224 4.126 4.350 0.000 0.000 0.238 323 E C -0.061 176.421 176.600 -0.196 0.000 1.186 323 E CA 0.824 57.080 56.400 -0.239 0.000 0.719 323 E CB -1.661 27.961 29.700 -0.129 0.000 1.236 323 E HN 0.683 nan 8.360 nan 0.000 0.386 324 S N -1.568 114.008 115.700 -0.206 0.000 2.535 324 S HA 0.150 4.620 4.470 0.000 0.000 0.214 324 S C 0.595 175.139 174.600 -0.092 0.000 0.980 324 S CA 0.196 58.337 58.200 -0.099 0.000 0.907 324 S CB 0.972 64.152 63.200 -0.032 0.000 0.790 324 S HN 0.296 nan 8.310 nan 0.000 0.510 325 S N 1.433 117.019 115.700 -0.191 0.000 2.548 325 S HA 0.724 5.194 4.470 0.000 0.000 0.286 325 S C -0.677 173.875 174.600 -0.080 0.000 1.098 325 S CA -0.265 57.889 58.200 -0.078 0.000 0.930 325 S CB 1.853 65.092 63.200 0.065 0.000 1.070 325 S HN 0.583 nan 8.310 nan 0.000 0.480 326 S N 3.376 119.094 115.700 0.030 0.000 2.542 326 S HA 0.822 5.292 4.470 0.000 0.000 0.293 326 S C -1.134 173.527 174.600 0.101 0.000 1.089 326 S CA -0.826 57.418 58.200 0.073 0.000 0.961 326 S CB 1.010 64.227 63.200 0.028 0.000 1.062 326 S HN 0.761 nan 8.310 nan 0.000 0.483 327 L N 1.803 123.089 121.223 0.104 0.000 2.381 327 L HA 0.640 4.980 4.340 0.000 0.000 0.268 327 L C -0.090 176.782 176.870 0.004 0.000 0.997 327 L CA -0.573 54.299 54.840 0.054 0.000 0.818 327 L CB 2.450 44.534 42.059 0.042 0.000 1.310 327 L HN 0.718 nan 8.230 nan 0.000 0.416 328 S N -0.201 115.493 115.700 -0.011 0.000 2.718 328 S HA 0.434 4.904 4.470 0.000 0.000 0.300 328 S C -0.326 174.245 174.600 -0.049 0.000 1.117 328 S CA -0.619 57.563 58.200 -0.029 0.000 1.002 328 S CB 1.787 64.974 63.200 -0.022 0.000 1.092 328 S HN 0.582 nan 8.310 nan 0.000 0.542 329 T N 2.799 117.315 114.554 -0.064 0.000 2.905 329 T HA 0.197 4.547 4.350 0.000 0.000 0.299 329 T C 1.027 175.676 174.700 -0.085 0.000 1.024 329 T CA 1.117 63.160 62.100 -0.094 0.000 1.151 329 T CB 0.004 68.804 68.868 -0.114 0.000 0.987 329 T HN 1.151 nan 8.240 nan 0.000 0.535 330 S N 0.805 116.451 115.700 -0.090 0.000 2.488 330 S HA -0.201 4.269 4.470 0.000 0.000 0.258 330 S C 0.107 174.678 174.600 -0.048 0.000 1.281 330 S CA 0.762 58.919 58.200 -0.072 0.000 1.334 330 S CB -1.706 61.451 63.200 -0.072 0.000 1.647 330 S HN 0.801 nan 8.310 nan 0.000 0.635 331 Q N 2.027 121.800 119.800 -0.044 0.000 2.382 331 Q HA 0.634 4.974 4.340 0.000 0.000 0.229 331 Q C -0.026 175.953 176.000 -0.035 0.000 1.006 331 Q CA 0.023 55.807 55.803 -0.032 0.000 0.916 331 Q CB 0.684 29.410 28.738 -0.020 0.000 1.235 331 Q HN 0.736 nan 8.270 nan 0.000 0.512 332 K N -1.374 119.008 120.400 -0.029 0.000 2.508 332 K HA 0.795 5.115 4.320 0.000 0.000 0.260 332 K C -1.783 174.796 176.600 -0.036 0.000 0.949 332 K CA -0.998 55.266 56.287 -0.040 0.000 0.834 332 K CB 1.791 34.270 32.500 -0.034 0.000 1.365 332 K HN 0.507 nan 8.250 nan 0.000 0.437 333 A N 1.445 124.243 122.820 -0.037 0.000 2.324 333 A HA 0.652 4.972 4.320 0.000 0.000 0.330 333 A C -0.856 176.601 177.584 -0.211 0.000 1.165 333 A CA -0.637 51.352 52.037 -0.079 0.000 0.813 333 A CB 1.354 20.462 19.000 0.180 0.000 1.197 333 A HN 0.669 nan 8.150 nan 0.000 0.484 334 T N 1.828 116.130 114.554 -0.421 0.000 2.841 334 T HA 0.649 4.999 4.350 0.000 0.000 0.283 334 T C -1.266 173.045 174.700 -0.648 0.000 1.000 334 T CA 0.036 61.932 62.100 -0.341 0.000 0.977 334 T CB 0.622 69.400 68.868 -0.150 0.000 0.979 334 T HN 0.464 nan 8.240 nan 0.000 0.446 335 Y N -0.060 120.287 120.300 0.079 0.000 2.605 335 Y HA 0.689 5.239 4.550 -0.000 0.000 0.343 335 Y C 0.296 176.261 175.900 0.108 0.000 1.036 335 Y CA -1.147 57.008 58.100 0.092 0.000 1.065 335 Y CB 2.061 40.584 38.460 0.105 0.000 1.288 335 Y HN 0.504 nan 8.280 nan 0.000 0.481 336 S N 1.396 117.266 115.700 0.284 0.000 2.526 336 S HA 0.628 5.098 4.470 0.000 0.000 0.293 336 S C -1.929 172.850 174.600 0.298 0.000 1.092 336 S CA -0.649 57.691 58.200 0.232 0.000 0.980 336 S CB 1.325 64.603 63.200 0.131 0.000 1.048 336 S HN 0.468 nan 8.310 nan 0.000 0.483 337 F N 2.130 122.163 119.950 0.139 0.000 2.536 337 F HA 0.448 4.975 4.527 0.000 0.000 0.322 337 F C -0.355 175.525 175.800 0.132 0.000 1.144 337 F CA -0.269 57.797 58.000 0.109 0.000 0.924 337 F CB 1.368 40.414 39.000 0.077 0.000 1.181 337 F HN 0.430 nan 8.300 nan 0.000 0.438 338 T N 6.090 120.242 114.554 -0.670 0.000 2.728 338 T HA 0.680 5.030 4.350 0.000 0.000 0.296 338 T C 0.138 174.491 174.700 -0.578 0.000 0.940 338 T CA -0.219 61.643 62.100 -0.396 0.000 1.013 338 T CB 0.782 69.505 68.868 -0.241 0.000 0.912 338 T HN 0.733 nan 8.240 nan 0.000 0.484 339 A N 3.280 126.047 122.820 -0.088 0.000 2.256 339 A HA 0.847 5.167 4.320 0.000 0.000 0.318 339 A C 0.534 178.151 177.584 0.055 0.000 1.103 339 A CA -0.808 51.265 52.037 0.060 0.000 0.860 339 A CB 0.655 19.755 19.000 0.167 0.000 1.182 339 A HN 0.796 nan 8.150 nan 0.000 0.501 340 T N -2.409 112.182 114.554 0.063 0.000 2.861 340 T HA 0.600 4.950 4.350 0.000 0.000 0.287 340 T C 0.458 175.193 174.700 0.058 0.000 1.003 340 T CA 0.039 62.168 62.100 0.049 0.000 0.977 340 T CB 1.578 70.462 68.868 0.027 0.000 0.996 340 T HN 1.276 nan 8.240 nan 0.000 0.448 341 A N 2.159 125.016 122.820 0.061 0.000 2.168 341 A HA 0.332 4.652 4.320 0.000 0.000 0.215 341 A C 2.237 179.845 177.584 0.040 0.000 1.152 341 A CA 1.103 53.176 52.037 0.060 0.000 0.716 341 A CB -1.194 17.845 19.000 0.065 0.000 0.794 341 A HN 1.135 nan 8.150 nan 0.000 0.465 342 G N -0.164 108.655 108.800 0.032 0.000 2.442 342 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 342 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 342 G C 0.791 175.703 174.900 0.019 0.000 1.141 342 G CA 0.879 45.993 45.100 0.024 0.000 0.763 342 G HN 0.544 nan 8.290 nan 0.000 0.554 343 K N -0.018 120.391 120.400 0.016 0.000 2.395 343 K HA 0.447 4.767 4.320 0.000 0.000 0.247 343 K C -2.796 173.798 176.600 -0.010 0.000 0.973 343 K CA -2.243 54.046 56.287 0.003 0.000 0.828 343 K CB 2.353 34.854 32.500 0.001 0.000 1.272 343 K HN -0.189 nan 8.250 nan 0.000 0.439 344 P HA -0.049 nan 4.420 nan 0.000 0.268 344 P C -1.233 176.015 177.300 -0.087 0.000 1.208 344 P CA -0.296 62.771 63.100 -0.054 0.000 0.777 344 P CB 0.400 32.061 31.700 -0.065 0.000 0.875 345 L N 2.877 124.022 121.223 -0.131 0.000 2.305 345 L HA 0.446 4.786 4.340 0.000 0.000 0.284 345 L C -0.693 176.064 176.870 -0.187 0.000 1.013 345 L CA -0.050 54.673 54.840 -0.194 0.000 0.819 345 L CB 0.803 42.666 42.059 -0.326 0.000 1.227 345 L HN 0.190 nan 8.230 nan 0.000 0.417 346 K N 6.575 126.860 120.400 -0.191 0.000 2.426 346 K HA 0.619 4.939 4.320 0.000 0.000 0.254 346 K C -1.393 175.161 176.600 -0.078 0.000 0.936 346 K CA -0.488 55.740 56.287 -0.098 0.000 0.801 346 K CB 2.208 34.475 32.500 -0.388 0.000 1.139 346 K HN 0.530 nan 8.250 nan 0.000 0.424 347 I N 1.311 121.900 120.570 0.032 0.000 2.418 347 I HA 0.224 4.394 4.170 0.000 0.000 0.287 347 I C -0.442 175.650 176.117 -0.041 0.000 1.008 347 I CA -0.560 60.688 61.300 -0.087 0.000 1.104 347 I CB 2.088 39.989 38.000 -0.164 0.000 1.264 347 I HN 0.407 nan 8.210 nan 0.000 0.438 348 S N 6.490 122.160 115.700 -0.050 0.000 2.519 348 S HA 0.669 5.139 4.470 0.000 0.000 0.309 348 S C -1.133 173.436 174.600 -0.051 0.000 1.100 348 S CA -0.535 57.614 58.200 -0.084 0.000 1.059 348 S CB 1.187 64.351 63.200 -0.060 0.000 1.008 348 S HN 0.465 nan 8.310 nan 0.000 0.478 349 L N 6.636 127.831 121.223 -0.047 0.000 2.287 349 L HA 0.823 5.163 4.340 0.000 0.000 0.287 349 L C -1.376 175.589 176.870 0.158 0.000 1.022 349 L CA -0.196 54.695 54.840 0.086 0.000 0.814 349 L CB 1.369 43.474 42.059 0.077 0.000 1.217 349 L HN 0.457 nan 8.230 nan 0.000 0.420 350 V N 4.942 124.995 119.914 0.233 0.000 2.789 350 V HA 0.621 4.741 4.120 0.000 0.000 0.311 350 V C -1.089 175.243 176.094 0.396 0.000 1.073 350 V CA -0.426 61.977 62.300 0.171 0.000 0.921 350 V CB 1.705 33.550 31.823 0.037 0.000 1.009 350 V HN 0.914 nan 8.190 nan 0.000 0.426 351 W N 1.405 122.751 121.300 0.076 0.000 2.950 351 W HA 0.780 5.440 4.660 -0.000 0.000 0.340 351 W C -0.559 176.000 176.519 0.066 0.000 1.139 351 W CA -0.954 56.450 57.345 0.098 0.000 1.188 351 W CB 1.406 30.945 29.460 0.132 0.000 1.426 351 W HN 0.333 nan 8.180 nan 0.000 0.531 352 S N 2.574 118.409 115.700 0.225 0.000 2.473 352 S HA 0.051 4.521 4.470 0.000 0.000 0.312 352 S C -0.448 174.261 174.600 0.183 0.000 1.087 352 S CA -0.168 58.098 58.200 0.111 0.000 1.077 352 S CB -0.210 63.036 63.200 0.076 0.000 1.065 352 S HN 0.457 nan 8.310 nan 0.000 0.510 353 D N 2.461 122.942 120.400 0.135 0.000 2.358 353 D HA 0.463 5.103 4.640 0.000 0.000 0.244 353 D C 0.372 176.766 176.300 0.157 0.000 1.163 353 D CA -0.372 53.767 54.000 0.232 0.000 0.945 353 D CB 0.802 41.678 40.800 0.126 0.000 1.152 353 D HN 0.520 nan 8.370 nan 0.000 0.451 354 A N 2.267 125.181 122.820 0.156 0.000 2.483 354 A HA 0.336 4.656 4.320 0.000 0.000 0.238 354 A C -2.124 175.522 177.584 0.104 0.000 1.070 354 A CA -0.874 51.229 52.037 0.109 0.000 0.770 354 A CB -0.303 18.752 19.000 0.091 0.000 1.008 354 A HN 0.500 nan 8.150 nan 0.000 0.497 355 P HA 0.277 nan 4.420 nan 0.000 0.268 355 P C -0.195 177.169 177.300 0.107 0.000 1.205 355 P CA 0.240 63.438 63.100 0.164 0.000 0.771 355 P CB 0.811 32.609 31.700 0.164 0.000 0.858 356 A N 2.888 125.737 122.820 0.048 0.000 2.287 356 A HA 0.411 4.731 4.320 0.000 0.000 0.273 356 A C 0.631 178.246 177.584 0.052 0.000 1.091 356 A CA -0.358 51.608 52.037 -0.120 0.000 0.817 356 A CB -0.016 18.616 19.000 -0.613 0.000 1.069 356 A HN 0.557 nan 8.150 nan 0.000 0.492 357 S N -0.637 115.066 115.700 0.006 0.000 2.576 357 S HA 0.217 4.687 4.470 0.000 0.000 0.276 357 S C 1.399 176.063 174.600 0.107 0.000 1.339 357 S CA 0.261 58.499 58.200 0.063 0.000 1.039 357 S CB 0.352 63.567 63.200 0.026 0.000 0.902 357 S HN 1.243 nan 8.310 nan 0.000 0.516 358 T N 0.431 115.078 114.554 0.154 0.000 3.113 358 T HA -0.022 4.328 4.350 0.000 0.000 0.263 358 T C 1.380 176.138 174.700 0.095 0.000 1.143 358 T CA 1.083 63.288 62.100 0.174 0.000 1.090 358 T CB -0.817 68.127 68.868 0.128 0.000 0.922 358 T HN 0.764 nan 8.240 nan 0.000 0.521 359 T N -1.298 113.291 114.554 0.057 0.000 3.022 359 T HA 0.592 4.942 4.350 0.000 0.000 0.250 359 T C 0.954 175.663 174.700 0.016 0.000 1.060 359 T CA -0.007 62.114 62.100 0.035 0.000 1.013 359 T CB -0.117 68.767 68.868 0.028 0.000 0.982 359 T HN 0.533 nan 8.240 nan 0.000 0.508 360 A N 1.326 124.145 122.820 -0.002 0.000 2.477 360 A HA 0.523 4.843 4.320 0.000 0.000 0.246 360 A C 1.501 179.069 177.584 -0.025 0.000 1.078 360 A CA -0.274 51.748 52.037 -0.024 0.000 0.770 360 A CB 0.189 19.151 19.000 -0.064 0.000 1.011 360 A HN 0.281 nan 8.150 nan 0.000 0.494 361 S N 0.369 116.060 115.700 -0.015 0.000 2.461 361 S HA 0.059 4.529 4.470 0.000 0.000 0.228 361 S C 0.489 175.077 174.600 -0.020 0.000 1.005 361 S CA 0.720 58.914 58.200 -0.009 0.000 0.942 361 S CB -0.048 63.152 63.200 0.001 0.000 0.776 361 S HN 0.538 nan 8.310 nan 0.000 0.514 362 V N 1.998 121.892 119.914 -0.034 0.000 2.487 362 V HA 0.253 4.373 4.120 0.000 0.000 0.298 362 V C 1.119 177.157 176.094 -0.092 0.000 1.028 362 V CA -0.372 61.905 62.300 -0.038 0.000 0.860 362 V CB 1.635 33.455 31.823 -0.006 0.000 0.991 362 V HN 0.429 nan 8.190 nan 0.000 0.427 363 T N 2.189 116.654 114.554 -0.149 0.000 3.035 363 T HA 0.109 4.459 4.350 0.000 0.000 0.259 363 T C 0.759 175.353 174.700 -0.175 0.000 1.078 363 T CA 0.223 62.144 62.100 -0.300 0.000 1.132 363 T CB -0.010 68.533 68.868 -0.541 0.000 0.900 363 T HN 0.265 nan 8.240 nan 0.000 0.480 364 L N 2.413 123.600 121.223 -0.061 0.000 2.499 364 L HA 0.222 4.562 4.340 0.000 0.000 0.273 364 L C 1.050 177.953 176.870 0.055 0.000 1.195 364 L CA 0.242 55.098 54.840 0.027 0.000 0.882 364 L CB 0.779 42.896 42.059 0.096 0.000 1.133 364 L HN 0.016 nan 8.230 nan 0.000 0.483 365 V N 3.114 123.084 119.914 0.094 0.000 2.602 365 V HA 0.173 4.293 4.120 0.000 0.000 0.235 365 V C 0.516 176.690 176.094 0.134 0.000 1.087 365 V CA 0.458 62.812 62.300 0.089 0.000 1.117 365 V CB -0.152 31.715 31.823 0.073 0.000 0.820 365 V HN 0.775 nan 8.190 nan 0.000 0.490 366 N N 1.886 120.715 118.700 0.215 0.000 2.425 366 N HA 0.299 5.039 4.740 0.000 0.000 0.268 366 N C -1.189 174.489 175.510 0.279 0.000 0.991 366 N CA -0.199 52.963 53.050 0.186 0.000 0.931 366 N CB 1.432 39.998 38.487 0.133 0.000 1.130 366 N HN 0.239 nan 8.380 nan 0.000 0.493 367 D N 2.981 123.474 120.400 0.155 0.000 2.427 367 D HA 0.307 4.947 4.640 0.000 0.000 0.226 367 D C -0.585 175.686 176.300 -0.048 0.000 1.076 367 D CA -0.353 53.768 54.000 0.202 0.000 0.849 367 D CB 0.496 41.466 40.800 0.283 0.000 1.052 367 D HN 0.333 nan 8.370 nan 0.000 0.515 368 L N 2.599 123.551 121.223 -0.452 0.000 2.343 368 L HA 0.493 4.833 4.340 0.000 0.000 0.275 368 L C 0.056 176.793 176.870 -0.222 0.000 1.056 368 L CA -0.919 53.576 54.840 -0.575 0.000 0.804 368 L CB 1.446 42.756 42.059 -1.248 0.000 1.203 368 L HN 0.226 nan 8.230 nan 0.000 0.440 369 D N 2.240 122.588 120.400 -0.086 0.000 2.362 369 D HA 0.427 5.067 4.640 0.000 0.000 0.247 369 D C -0.890 175.403 176.300 -0.011 0.000 1.050 369 D CA -0.415 53.623 54.000 0.063 0.000 0.839 369 D CB 2.937 43.907 40.800 0.284 0.000 1.283 369 D HN 0.101 nan 8.370 nan 0.000 0.477 370 L N 2.324 123.531 121.223 -0.027 0.000 2.275 370 L HA 0.437 4.777 4.340 0.000 0.000 0.288 370 L C -1.210 175.617 176.870 -0.072 0.000 1.046 370 L CA -0.361 54.439 54.840 -0.068 0.000 0.805 370 L CB 1.282 43.285 42.059 -0.093 0.000 1.193 370 L HN 0.122 nan 8.230 nan 0.000 0.426 371 V N 6.668 126.565 119.914 -0.028 0.000 2.525 371 V HA 0.503 4.623 4.120 0.000 0.000 0.299 371 V C -0.410 175.708 176.094 0.039 0.000 1.034 371 V CA -0.583 61.708 62.300 -0.016 0.000 0.863 371 V CB 1.651 33.502 31.823 0.047 0.000 0.999 371 V HN 0.518 nan 8.190 nan 0.000 0.423 372 I N 3.447 124.063 120.570 0.076 0.000 2.441 372 I HA 0.568 4.738 4.170 0.000 0.000 0.295 372 I C 0.203 176.458 176.117 0.230 0.000 0.994 372 I CA -0.266 61.130 61.300 0.160 0.000 1.144 372 I CB 2.117 40.207 38.000 0.150 0.000 1.314 372 I HN 0.518 nan 8.210 nan 0.000 0.445 373 T N 4.724 119.399 114.554 0.201 0.000 2.786 373 T HA 0.651 5.001 4.350 0.000 0.000 0.283 373 T C 0.275 175.004 174.700 0.048 0.000 0.992 373 T CA -0.488 61.691 62.100 0.132 0.000 0.954 373 T CB 1.709 70.611 68.868 0.057 0.000 0.934 373 T HN 0.724 nan 8.240 nan 0.000 0.440 374 A N 4.574 127.387 122.820 -0.011 0.000 2.313 374 A HA 0.555 4.875 4.320 0.000 0.000 0.261 374 A C -1.254 176.077 177.584 -0.421 0.000 1.090 374 A CA -1.433 50.310 52.037 -0.489 0.000 0.807 374 A CB -0.116 18.823 19.000 -0.101 0.000 1.055 374 A HN 0.507 nan 8.150 nan 0.000 0.492 375 P HA -0.164 nan 4.420 nan 0.000 0.217 375 P C 0.625 177.842 177.300 -0.137 0.000 1.148 375 P CA 1.785 64.726 63.100 -0.264 0.000 0.828 375 P CB -0.072 31.496 31.700 -0.220 0.000 0.783 376 N N -1.701 116.934 118.700 -0.108 0.000 2.313 376 N HA 0.133 4.873 4.740 0.000 0.000 0.207 376 N C 1.131 176.619 175.510 -0.037 0.000 1.141 376 N CA 0.459 53.480 53.050 -0.049 0.000 0.830 376 N CB -0.650 37.826 38.487 -0.018 0.000 1.008 376 N HN 0.204 nan 8.380 nan 0.000 0.481 377 G N -1.042 107.729 108.800 -0.049 0.000 2.234 377 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 377 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 377 G C 0.083 174.967 174.900 -0.027 0.000 0.997 377 G CA 0.213 45.295 45.100 -0.031 0.000 0.623 377 G HN 0.448 nan 8.290 nan 0.000 0.514 378 T N 2.539 117.080 114.554 -0.021 0.000 2.902 378 T HA 0.428 4.778 4.350 0.000 0.000 0.301 378 T C 0.302 174.942 174.700 -0.100 0.000 1.012 378 T CA 0.492 62.544 62.100 -0.080 0.000 1.151 378 T CB 1.133 69.959 68.868 -0.070 0.000 0.946 378 T HN 0.400 nan 8.240 nan 0.000 0.542 379 Q N 1.771 121.445 119.800 -0.210 0.000 2.245 379 Q HA 0.433 4.773 4.340 0.000 0.000 0.256 379 Q C -1.330 174.452 176.000 -0.363 0.000 0.942 379 Q CA -0.604 55.111 55.803 -0.147 0.000 0.896 379 Q CB 1.626 30.320 28.738 -0.073 0.000 1.272 379 Q HN 0.643 nan 8.270 nan 0.000 0.442 380 Y N -0.174 120.096 120.300 -0.051 0.000 2.442 380 Y HA 0.416 4.966 4.550 -0.000 0.000 0.344 380 Y C -0.242 175.516 175.900 -0.236 0.000 0.976 380 Y CA -0.870 57.160 58.100 -0.117 0.000 1.040 380 Y CB 1.586 39.962 38.460 -0.140 0.000 1.228 380 Y HN 0.257 nan 8.280 nan 0.000 0.451 381 V N 2.174 121.950 119.914 -0.229 0.000 2.547 381 V HA 0.606 4.726 4.120 0.000 0.000 0.299 381 V C 0.571 176.452 176.094 -0.355 0.000 1.040 381 V CA -1.020 61.010 62.300 -0.450 0.000 0.913 381 V CB 1.734 33.001 31.823 -0.927 0.000 0.992 381 V HN 0.989 nan 8.190 nan 0.000 0.449 382 G N 2.840 111.461 108.800 -0.299 0.000 2.265 382 G HA2 0.203 4.163 3.960 0.000 0.000 0.240 382 G HA3 0.203 4.163 3.960 0.000 0.000 0.240 382 G C 0.517 175.265 174.900 -0.253 0.000 1.270 382 G CA 0.181 45.118 45.100 -0.272 0.000 0.901 382 G HN 0.957 nan 8.290 nan 0.000 0.507 383 N N -0.459 118.037 118.700 -0.339 0.000 2.828 383 N HA -0.161 4.579 4.740 0.000 0.000 0.248 383 N C -0.152 175.321 175.510 -0.061 0.000 1.044 383 N CA 1.495 54.487 53.050 -0.096 0.000 0.851 383 N CB -0.762 37.817 38.487 0.153 0.000 1.136 383 N HN 0.716 nan 8.380 nan 0.000 0.572 384 D N -0.074 120.155 120.400 -0.285 0.000 2.411 384 D HA 0.246 4.886 4.640 0.000 0.000 0.225 384 D C 0.077 176.296 176.300 -0.134 0.000 1.156 384 D CA -0.278 53.653 54.000 -0.115 0.000 0.874 384 D CB -0.320 40.404 40.800 -0.127 0.000 1.034 384 D HN 0.109 nan 8.370 nan 0.000 0.502 385 F N 1.345 121.416 119.950 0.201 0.000 2.647 385 F HA 0.122 4.649 4.527 -0.000 0.000 0.300 385 F C 0.925 176.954 175.800 0.382 0.000 1.106 385 F CA -0.334 57.840 58.000 0.290 0.000 1.313 385 F CB 0.544 39.687 39.000 0.237 0.000 1.007 385 F HN 0.107 nan 8.300 nan 0.000 0.536 386 T N -2.936 111.841 114.554 0.372 0.000 2.792 386 T HA 0.406 4.756 4.350 0.000 0.000 0.280 386 T C -0.010 174.537 174.700 -0.255 0.000 0.990 386 T CA -0.827 61.357 62.100 0.140 0.000 0.960 386 T CB 1.695 70.610 68.868 0.078 0.000 0.939 386 T HN -0.065 nan 8.240 nan 0.000 0.439 387 S N 4.153 119.525 115.700 -0.545 0.000 2.549 387 S HA 0.340 4.810 4.470 0.000 0.000 0.283 387 S C -1.861 172.477 174.600 -0.436 0.000 1.320 387 S CA -1.025 56.613 58.200 -0.937 0.000 1.058 387 S CB -0.398 62.434 63.200 -0.613 0.000 0.882 387 S HN 0.719 nan 8.310 nan 0.000 0.498 388 P HA 0.152 nan 4.420 nan 0.000 0.275 388 P C -0.594 176.472 177.300 -0.390 0.000 1.227 388 P CA -0.168 62.682 63.100 -0.417 0.000 0.781 388 P CB 0.180 31.750 31.700 -0.216 0.000 0.906 389 Y N 1.105 121.305 120.300 -0.168 0.000 2.462 389 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 389 Y C 1.526 177.271 175.900 -0.259 0.000 1.195 389 Y CA -0.226 57.764 58.100 -0.183 0.000 1.276 389 Y CB -0.300 38.073 38.460 -0.145 0.000 1.082 389 Y HN 0.375 nan 8.280 nan 0.000 0.514 390 N N -1.220 117.382 118.700 -0.162 0.000 2.299 390 N HA -0.007 4.733 4.740 0.000 0.000 0.246 390 N C -0.176 175.204 175.510 -0.217 0.000 1.254 390 N CA 0.175 53.077 53.050 -0.246 0.000 0.879 390 N CB -0.216 38.164 38.487 -0.178 0.000 1.214 390 N HN 0.329 nan 8.380 nan 0.000 0.510 391 D N -0.965 119.333 120.400 -0.169 0.000 2.474 391 D HA 0.097 4.737 4.640 0.000 0.000 0.213 391 D C -0.708 175.594 176.300 0.002 0.000 1.120 391 D CA -0.077 53.907 54.000 -0.027 0.000 0.836 391 D CB -0.494 40.305 40.800 -0.003 0.000 1.019 391 D HN 0.111 nan 8.370 nan 0.000 0.507 392 N N 0.246 118.867 118.700 -0.132 0.000 2.518 392 N HA 0.326 5.066 4.740 0.000 0.000 0.254 392 N C -1.414 174.025 175.510 -0.118 0.000 0.979 392 N CA -0.718 52.318 53.050 -0.023 0.000 0.930 392 N CB 0.845 39.337 38.487 0.008 0.000 1.152 392 N HN 0.026 nan 8.380 nan 0.000 0.505 393 W N 0.934 122.213 121.300 -0.036 0.000 2.449 393 W HA 0.298 4.958 4.660 0.000 0.000 0.331 393 W C 0.350 176.841 176.519 -0.047 0.000 1.119 393 W CA -0.520 56.786 57.345 -0.065 0.000 1.240 393 W CB 0.727 30.105 29.460 -0.137 0.000 1.251 393 W HN 0.274 nan 8.180 nan 0.000 0.576 394 D N 0.963 121.480 120.400 0.195 0.000 2.232 394 D HA 0.300 4.940 4.640 0.000 0.000 0.242 394 D C 0.426 176.812 176.300 0.144 0.000 1.093 394 D CA -0.147 53.941 54.000 0.147 0.000 0.845 394 D CB 1.655 42.532 40.800 0.130 0.000 1.124 394 D HN 0.667 nan 8.370 nan 0.000 0.467 395 G N 3.267 112.137 108.800 0.116 0.000 3.735 395 G HA2 0.028 3.988 3.960 0.000 0.000 0.283 395 G HA3 0.028 3.988 3.960 0.000 0.000 0.283 395 G C 1.014 175.987 174.900 0.121 0.000 1.007 395 G CA -0.204 44.962 45.100 0.111 0.000 0.821 395 G HN 0.317 nan 8.290 nan 0.000 0.505 396 R N -0.254 120.316 120.500 0.118 0.000 2.470 396 R HA 0.212 4.552 4.340 0.000 0.000 0.210 396 R C -0.087 176.252 176.300 0.066 0.000 0.873 396 R CA -0.040 56.112 56.100 0.085 0.000 1.015 396 R CB 0.064 30.405 30.300 0.069 0.000 1.348 396 R HN 0.155 nan 8.270 nan 0.000 0.650 397 N N 2.578 121.324 118.700 0.077 0.000 2.509 397 N HA 0.068 4.808 4.740 0.000 0.000 0.287 397 N C 0.163 175.548 175.510 -0.209 0.000 1.121 397 N CA -0.083 52.965 53.050 -0.004 0.000 0.977 397 N CB 1.016 39.553 38.487 0.082 0.000 1.167 397 N HN 0.154 nan 8.380 nan 0.000 0.476 398 N N -0.291 118.090 118.700 -0.531 0.000 2.279 398 N HA 0.054 4.794 4.740 0.000 0.000 0.226 398 N C -0.967 173.886 175.510 -1.095 0.000 1.126 398 N CA -0.103 52.029 53.050 -1.530 0.000 0.846 398 N CB 0.419 38.050 38.487 -1.426 0.000 1.050 398 N HN 0.071 nan 8.380 nan 0.000 0.502 399 V N 0.423 120.049 119.914 -0.479 0.000 2.483 399 V HA 0.380 4.500 4.120 0.000 0.000 0.297 399 V C -0.502 175.461 176.094 -0.218 0.000 1.027 399 V CA -0.703 61.431 62.300 -0.276 0.000 0.855 399 V CB 2.116 33.821 31.823 -0.196 0.000 0.995 399 V HN 0.121 nan 8.190 nan 0.000 0.424 400 E N 3.671 123.772 120.200 -0.166 0.000 2.266 400 E HA 0.545 4.895 4.350 0.000 0.000 0.268 400 E C -1.276 175.089 176.600 -0.392 0.000 0.879 400 E CA -0.843 55.435 56.400 -0.204 0.000 0.762 400 E CB 2.433 32.132 29.700 -0.001 0.000 1.199 400 E HN 0.637 nan 8.360 nan 0.000 0.422 401 N N 1.026 119.378 118.700 -0.581 0.000 2.225 401 N HA 0.391 5.131 4.740 0.000 0.000 0.298 401 N C -1.394 173.648 175.510 -0.780 0.000 1.076 401 N CA -0.487 52.085 53.050 -0.797 0.000 0.792 401 N CB 2.527 40.135 38.487 -1.465 0.000 1.498 401 N HN 0.083 nan 8.380 nan 0.000 0.474 402 V N 2.791 122.347 119.914 -0.595 0.000 2.443 402 V HA 0.501 4.621 4.120 0.000 0.000 0.293 402 V C -0.907 175.038 176.094 -0.248 0.000 1.021 402 V CA -0.523 61.468 62.300 -0.516 0.000 0.848 402 V CB 0.680 32.289 31.823 -0.357 0.000 0.998 402 V HN 0.522 nan 8.190 nan 0.000 0.424 403 F N 5.539 125.294 119.950 -0.324 0.000 2.449 403 F HA 0.633 5.160 4.527 0.000 0.000 0.342 403 F C -0.057 175.603 175.800 -0.234 0.000 1.127 403 F CA -0.882 57.011 58.000 -0.179 0.000 0.975 403 F CB 1.903 40.953 39.000 0.085 0.000 1.146 403 F HN 0.271 nan 8.300 nan 0.000 0.444 404 I N 3.606 124.127 120.570 -0.081 0.000 2.411 404 I HA 0.226 4.396 4.170 0.000 0.000 0.284 404 I C 0.359 176.442 176.117 -0.056 0.000 1.012 404 I CA -0.528 60.679 61.300 -0.154 0.000 1.119 404 I CB 1.442 39.249 38.000 -0.320 0.000 1.261 404 I HN 0.559 nan 8.210 nan 0.000 0.448 405 N N 4.238 122.943 118.700 0.008 0.000 2.188 405 N HA -0.019 4.721 4.740 0.000 0.000 0.184 405 N C 0.655 176.175 175.510 0.017 0.000 1.018 405 N CA 0.803 53.865 53.050 0.021 0.000 0.858 405 N CB 0.193 38.712 38.487 0.052 0.000 0.989 405 N HN 0.673 nan 8.380 nan 0.000 0.426 406 A N 1.478 124.317 122.820 0.033 0.000 2.978 406 A HA 0.396 4.716 4.320 0.000 0.000 0.341 406 A C -2.383 175.243 177.584 0.070 0.000 1.105 406 A CA -1.184 50.883 52.037 0.049 0.000 0.819 406 A CB 0.500 19.537 19.000 0.063 0.000 1.080 406 A HN -0.039 nan 8.150 nan 0.000 0.476 407 P HA 0.258 nan 4.420 nan 0.000 0.274 407 P C -0.526 176.886 177.300 0.187 0.000 1.246 407 P CA -0.117 63.052 63.100 0.116 0.000 0.795 407 P CB 0.593 32.282 31.700 -0.018 0.000 1.006 408 Q N 0.028 120.019 119.800 0.318 0.000 2.288 408 Q HA 0.292 4.632 4.340 0.000 0.000 0.254 408 Q C 0.049 176.196 176.000 0.244 0.000 0.932 408 Q CA -0.187 55.747 55.803 0.219 0.000 0.902 408 Q CB 0.451 29.268 28.738 0.131 0.000 1.203 408 Q HN 0.331 nan 8.270 nan 0.000 0.415 409 S N 1.221 117.001 115.700 0.133 0.000 2.516 409 S HA 0.564 5.034 4.470 0.000 0.000 0.282 409 S C 0.172 174.827 174.600 0.092 0.000 1.286 409 S CA 0.361 58.627 58.200 0.109 0.000 1.066 409 S CB 0.296 63.533 63.200 0.060 0.000 0.884 409 S HN 0.788 nan 8.310 nan 0.000 0.491 410 G N 1.605 110.467 108.800 0.104 0.000 2.369 410 G HA2 0.200 4.160 3.960 0.000 0.000 0.293 410 G HA3 0.200 4.160 3.960 0.000 0.000 0.293 410 G C -0.764 174.187 174.900 0.085 0.000 1.301 410 G CA -0.616 44.512 45.100 0.045 0.000 0.913 410 G HN 0.642 nan 8.290 nan 0.000 0.540 411 T N 0.094 114.657 114.554 0.016 0.000 2.743 411 T HA 0.610 4.960 4.350 0.000 0.000 0.293 411 T C -0.774 173.952 174.700 0.043 0.000 0.945 411 T CA -0.198 61.940 62.100 0.063 0.000 1.030 411 T CB -0.075 68.807 68.868 0.023 0.000 0.912 411 T HN 0.406 nan 8.240 nan 0.000 0.483 412 Y N 3.215 123.576 120.300 0.102 0.000 2.308 412 Y HA 0.350 4.900 4.550 0.000 0.000 0.329 412 Y C 1.350 177.331 175.900 0.136 0.000 1.111 412 Y CA -0.448 57.728 58.100 0.127 0.000 1.179 412 Y CB 1.325 39.883 38.460 0.162 0.000 1.201 412 Y HN 0.524 nan 8.280 nan 0.000 0.483 413 T N 5.431 120.111 114.554 0.209 0.000 2.806 413 T HA 0.540 4.890 4.350 0.000 0.000 0.290 413 T C -0.241 174.574 174.700 0.191 0.000 0.966 413 T CA -0.431 61.770 62.100 0.169 0.000 1.060 413 T CB 0.143 69.066 68.868 0.092 0.000 0.927 413 T HN 0.346 nan 8.240 nan 0.000 0.485 414 I N 3.208 123.898 120.570 0.200 0.000 2.382 414 I HA 0.362 4.532 4.170 0.000 0.000 0.286 414 I C 0.100 176.324 176.117 0.178 0.000 1.002 414 I CA -0.650 60.764 61.300 0.190 0.000 1.135 414 I CB 1.624 39.757 38.000 0.221 0.000 1.288 414 I HN 0.530 nan 8.210 nan 0.000 0.448 415 E N 5.362 125.623 120.200 0.101 0.000 2.199 415 E HA 0.547 4.897 4.350 0.000 0.000 0.269 415 E C -1.232 175.366 176.600 -0.002 0.000 0.899 415 E CA -0.808 55.624 56.400 0.054 0.000 0.772 415 E CB 3.163 32.884 29.700 0.034 0.000 1.155 415 E HN 0.237 nan 8.360 nan 0.000 0.408 416 V N 3.580 123.456 119.914 -0.063 0.000 2.334 416 V HA 0.193 4.313 4.120 0.000 0.000 0.281 416 V C -0.437 175.532 176.094 -0.208 0.000 1.016 416 V CA -0.691 61.456 62.300 -0.256 0.000 0.832 416 V CB 1.141 32.562 31.823 -0.670 0.000 0.999 416 V HN 0.628 nan 8.190 nan 0.000 0.439 417 Q N 3.104 122.818 119.800 -0.144 0.000 2.293 417 Q HA 0.677 5.017 4.340 0.000 0.000 0.261 417 Q C -0.080 175.860 176.000 -0.099 0.000 0.960 417 Q CA -0.646 55.115 55.803 -0.069 0.000 0.882 417 Q CB 2.420 31.181 28.738 0.038 0.000 1.275 417 Q HN 0.834 nan 8.270 nan 0.000 0.445 418 A N 2.708 125.473 122.820 -0.091 0.000 2.666 418 A HA 0.050 4.370 4.320 0.000 0.000 0.312 418 A C 0.091 177.653 177.584 -0.038 0.000 1.471 418 A CA -0.208 51.768 52.037 -0.101 0.000 1.134 418 A CB -0.381 18.560 19.000 -0.099 0.000 1.129 418 A HN 0.915 nan 8.150 nan 0.000 0.539 419 Y N 2.919 123.151 120.300 -0.114 0.000 2.200 419 Y HA -0.042 4.508 4.550 0.000 0.000 0.290 419 Y C 0.547 176.400 175.900 -0.077 0.000 1.137 419 Y CA 2.018 60.062 58.100 -0.093 0.000 1.163 419 Y CB 0.293 38.708 38.460 -0.075 0.000 0.988 419 Y HN 0.602 nan 8.280 nan 0.000 0.518 420 N N -0.436 118.188 118.700 -0.126 0.000 2.697 420 N HA 0.199 4.939 4.740 0.000 0.000 0.271 420 N C -2.281 173.194 175.510 -0.058 0.000 1.149 420 N CA -0.253 52.688 53.050 -0.182 0.000 0.939 420 N CB 1.288 39.657 38.487 -0.197 0.000 1.534 420 N HN -0.147 nan 8.380 nan 0.000 0.556 421 V N 6.267 126.140 119.914 -0.069 0.000 2.313 421 V HA 0.375 4.495 4.120 0.000 0.000 0.262 421 V C -1.416 174.663 176.094 -0.024 0.000 1.011 421 V CA -0.978 61.301 62.300 -0.035 0.000 0.858 421 V CB 1.358 33.151 31.823 -0.051 0.000 1.104 421 V HN 0.545 nan 8.190 nan 0.000 0.456 422 P HA 0.011 nan 4.420 nan 0.000 0.225 422 P C 0.488 177.791 177.300 0.004 0.000 1.156 422 P CA 0.848 63.943 63.100 -0.008 0.000 0.787 422 P CB 0.607 32.306 31.700 -0.003 0.000 0.802 423 V N 0.365 120.290 119.914 0.018 0.000 2.225 423 V HA 0.530 4.650 4.120 0.000 0.000 0.264 423 V C 0.759 176.869 176.094 0.026 0.000 1.067 423 V CA -0.486 61.829 62.300 0.025 0.000 0.903 423 V CB 0.625 32.471 31.823 0.039 0.000 1.136 423 V HN 0.046 nan 8.190 nan 0.000 0.456 424 G N 2.817 111.624 108.800 0.012 0.000 2.667 424 G HA2 0.800 4.760 3.960 0.000 0.000 0.310 424 G HA3 0.800 4.760 3.960 0.000 0.000 0.310 424 G C -2.494 172.412 174.900 0.010 0.000 1.259 424 G CA -1.211 43.895 45.100 0.009 0.000 1.019 424 G HN 0.448 nan 8.290 nan 0.000 0.496 425 P HA 0.328 nan 4.420 nan 0.000 0.276 425 P C -1.163 176.154 177.300 0.028 0.000 1.244 425 P CA -0.341 62.767 63.100 0.014 0.000 0.801 425 P CB 1.612 33.322 31.700 0.016 0.000 1.006 426 Q N 0.510 120.327 119.800 0.030 0.000 2.325 426 Q HA 0.390 4.730 4.340 0.000 0.000 0.262 426 Q C -0.229 175.835 176.000 0.107 0.000 0.968 426 Q CA -0.346 55.488 55.803 0.051 0.000 0.877 426 Q CB 1.070 29.799 28.738 -0.017 0.000 1.253 426 Q HN 0.512 nan 8.270 nan 0.000 0.448 427 T N 2.927 117.546 114.554 0.109 0.000 2.852 427 T HA 0.825 5.175 4.350 0.000 0.000 0.281 427 T C -0.940 173.891 174.700 0.218 0.000 0.993 427 T CA -0.090 62.056 62.100 0.078 0.000 0.933 427 T CB 0.186 69.026 68.868 -0.048 0.000 1.187 427 T HN 0.557 nan 8.240 nan 0.000 0.559 428 F N -1.799 118.194 119.950 0.073 0.000 2.807 428 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 428 F C -1.131 174.715 175.800 0.078 0.000 1.162 428 F CA -1.151 56.922 58.000 0.122 0.000 0.910 428 F CB 0.804 39.856 39.000 0.087 0.000 1.314 428 F HN 0.437 nan 8.300 nan 0.000 0.454 429 S N 1.018 116.873 115.700 0.258 0.000 2.599 429 S HA 0.866 5.336 4.470 0.000 0.000 0.294 429 S C -1.281 173.463 174.600 0.240 0.000 1.094 429 S CA -0.810 57.465 58.200 0.124 0.000 0.931 429 S CB 1.983 65.200 63.200 0.028 0.000 1.093 429 S HN 0.650 nan 8.310 nan 0.000 0.488 430 L N 1.490 122.789 121.223 0.127 0.000 2.381 430 L HA 0.876 5.216 4.340 0.000 0.000 0.268 430 L C -0.502 176.387 176.870 0.032 0.000 0.997 430 L CA -0.710 54.165 54.840 0.059 0.000 0.818 430 L CB 1.904 43.943 42.059 -0.034 0.000 1.310 430 L HN 0.761 nan 8.230 nan 0.000 0.416 431 A N 3.882 126.703 122.820 0.002 0.000 2.374 431 A HA 0.870 5.191 4.320 0.000 0.000 0.305 431 A C -1.108 176.428 177.584 -0.081 0.000 1.053 431 A CA -0.366 51.676 52.037 0.010 0.000 0.726 431 A CB 1.194 20.218 19.000 0.039 0.000 1.229 431 A HN 0.604 nan 8.150 nan 0.000 0.431 432 I N 2.268 122.755 120.570 -0.139 0.000 2.466 432 I HA 0.435 4.605 4.170 0.000 0.000 0.289 432 I C -0.778 175.194 176.117 -0.242 0.000 1.026 432 I CA -0.900 60.213 61.300 -0.313 0.000 1.078 432 I CB 2.166 39.764 38.000 -0.671 0.000 1.249 432 I HN 0.322 nan 8.210 nan 0.000 0.429 433 V N 6.563 126.346 119.914 -0.218 0.000 2.435 433 V HA 0.518 4.638 4.120 0.000 0.000 0.290 433 V C -0.198 175.820 176.094 -0.125 0.000 1.030 433 V CA -0.414 61.801 62.300 -0.140 0.000 0.881 433 V CB 1.609 33.351 31.823 -0.134 0.000 0.983 433 V HN 0.879 nan 8.190 nan 0.000 0.445 434 N N 0.000 118.690 118.700 -0.017 0.000 1.763 434 N HA 0.000 4.740 4.740 0.000 0.000 0.220 434 N CA 0.000 53.073 53.050 0.039 0.000 0.885 434 N CB 0.000 38.595 38.487 0.180 0.000 1.341 434 N HN 0.000 nan 8.380 nan 0.000 0.667